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Benzenesulfonamide, 5-(5-(4-(2-methoxyphenyl)-1-piperazinyl)-1-oxopentyl)-2-(methylthio)-
100077-74-5 | DTXSID90142903

Searched by CAS-RN: Found 1 result for '100077-74-5'.

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Intrinsic Properties

Molecular Formula: C23H31N3O4S2

Average Mass: 477.64 g/mol

Monoisotopic Mass: 477.175599 g/mol

Structural Identifiers

IUPAC Name: 5-{5-[4-(2-Methoxyphenyl)piperazin-1-yl]pentanoyl}-2-(methylsulfanyl)benzene-1-sulfonamide

SMILES: COC1=CC=CC=C1N1CCN(CCCCC(=O)C2=CC(=C(SC)C=C2)S(N)(=O)=O)CC1

InChI String: InChI=1S/C23H31N3O4S2/c1-30-21-9-4-3-7-19(21)26-15-13-25(14-16-26)12-6-5-8-20(27)18-10-11-22(31-2)23(17-18)32(24,28)29/h3-4,7,9-11,17H,5-6,8,12-16H2,1-2H3,(H2,24,28,29)

InChIKey: RNMZMYMLULKNDY-UHFFFAOYSA-N

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Structural Skeleton Full Structure

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Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID90142903 (accessed April 25, 2018), Benzenesulfonamide, 5-(5-(4-(2-methoxyphenyl)-1-piperazinyl)-1-oxopentyl)-2-(methylthio)-

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

3.15 (5)

-

3.34

-

2.27 to 3.50

-

Water Solubility

-

1.56e-05 (4)

-

1.73e-05

-

3.30e-06 to 2.45e-05

mol/L

Density

-

1.29 (2)

-

1.29

-

1.27 to 1.32

g/cm^3

Flash Point

-

347 (2)

-

347

-

324 to 370

°C

Melting Point

-

193 (4)

-

173

-

160 to 266

°C

Boiling Point

-

492 (4)

-

480

-

322 to 688

°C

Surface Tension

-

64.1 (1)

- - - -

dyn/cm

Vapor Pressure

-

9.25e-11 (4)

-

8.13e-11

-

0.0 to 2.08e-10

mmHg

LogKoa: Octanol-Air

-

10.2 (1)

- - - - -

Henry's Law

-

6.10e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.64 (1)

- - - - -

Molar Refractivity

-

130 (1)

- - - -

cm^3

Molar Volume

-

362 (1)

- - - -

cm^3

Polarizability

-

51.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.15 (5)

3.34

2.27 to 3.50

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.23

Not Available

Not Available

NICEATM

2.27

Not Available

Available

ACD/Labs Consensus

3.34

Not Available

Not Available

ACD/Labs

3.50

Not Available

Not Available

OPERA

3.42

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.56e-05 (4)

1.73e-05

3.30e-06 to 2.45e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.30e-06 mol/L

Not Available

Not Available

NICEATM

1.30e-05 mol/L

Not Available

Available

OPERA

2.45e-05 mol/L

OPERA Model Report

Available

TEST

2.16e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.29 (2)

1.29

1.27 to 1.32

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.32 g/cm^3

Not Available

Not Available

TEST

1.27 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

347 (2)

347

324 to 370

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

370 °C

Not Available

Not Available

TEST

324 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

193 (4)

173

160 to 266

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

266 °C

Not Available

Not Available

NICEATM

160 °C

Not Available

Available

OPERA

167 °C

OPERA Model Report

Available

TEST

178 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

492 (4)

480

322 to 688

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

615 °C

Not Available

Not Available

NICEATM

322 °C

Not Available

Available

ACD/Labs

688 °C

Not Available

Not Available

OPERA

345 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

64.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

64.1 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

9.25e-11 (4)

8.13e-11

0.0 to 2.08e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.32e-12 mmHg

Not Available

Available

ACD/Labs

0.0 mmHg

Not Available

Not Available

OPERA

2.08e-10 mmHg

OPERA Model Report

Available

TEST

1.59e-10 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.2

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

6.10e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.10e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.64

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

130 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

130 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

362 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

362 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

51.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

51.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2810 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.03e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.03 (1)

- - - -

days

Bioconcentration Factor

-

50.6 (3)

-

6.82

-

2.38 to 143

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2810 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2810 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.03e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.03e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.36 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.03 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.03 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

50.6 (3)

6.82

2.38 to 143

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

143

Not Available

Available

OPERA

2.38

OPERA Model Report

Available

TEST

6.82

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzenesulfonamide, 5-(5-(4-(2-methoxyphenyl)-1-piperazinyl)-1-oxopentyl)-2-(methylthio)-
5-{5-[4-(2-Methoxyphenyl)piperazin-1-yl]pentanoyl}-2-(methylsulfanyl)benzene-1-sulfonamide
Benzenesulfonamide, 5-[5-[4-(2-methoxyphenyl)-1-piperazinyl]-1-oxopentyl]-2-(methylthio)-
100077-74-5 Active CAS-RN
5-(5-(4-(2-Methoxyphenyl)-1-piperazinyl)-1-oxopentyl)-2-(methylthio)benzenesulfonamide
5-(5-(4-(2-Methoxyphenyl)-1-piperazinyl)valeryl)-2-(methylthio)-benzenesulfonamide
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

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Executive Summary

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