3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(methylamino)benzoic acid

C17H20N2O5S — CID 99988535

IUPAC3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(methylamino)benzoic acid
SMILESCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCc1ccc(OC)cc1
InChIInChI=1S/C17H20N2O5S/c1-18-15-8-5-13(17(20)21)11-16(15)25(22,23)19-10-9-12-3-6-14(24-2)7-4-12/h3-8,11,18-19H,9-10H2,1-2H3,(H,20,21)
InChIKeyASTWVICYOUJSMG-UHFFFAOYSA-N
MW364.42 g/mol
LogP1.96
Rot. Bonds8

About 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(methylamino)benzoic acid

3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(methylamino)benzoic acid (PubChem CID 99988535) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(methylamino)benzoic acid.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(methylamino)benzoic acid
PubChem CID99988535
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(methylamino)benzoic acid
SMILESCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCc1ccc(OC)cc1
InChIInChI=1S/C17H20N2O5S/c1-18-15-8-5-13(17(20)21)11-16(15)25(22,23)19-10-9-12-3-6-14(24-2)7-4-12/h3-8,11,18-19H,9-10H2,1-2H3,(H,20,21)
InChIKeyASTWVICYOUJSMG-UHFFFAOYSA-N
XLogP1.96
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(propan-2-ylamino)benzoic acid
CID 99979401
4-fluoro-3-[2-(4-methoxyphenyl)ethylsulfamoyl]benzoic acid
CID 9160344
4-[2-(4-methoxyphenyl)ethylamino]-3-(pentylsulfamoyl)benzoic acid
CID 99980531
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99979450
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(2R)-pentan-2-yl]amino]benzoic acid
CID 99979486
3-(benzylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid
CID 99979035
3-(tert-butylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid
CID 99978018
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid
CID 99979468
4-(tert-butylamino)-3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid
CID 99979525
4-(2-phenylethylamino)-3-(2-phenylethylsulfamoyl)benzoic acid
CID 99979352
3-[2-(4-fluorophenyl)ethylsulfamoyl]-4-methoxybenzoic acid
CID 1242504
4-[2-(4-methoxyphenyl)ethylamino]benzoic acid
CID 62231026

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(methylamino)benzoic acid?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(methylamino)benzoic acid (CID 99988535) is 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(methylamino)benzoic acid.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(methylamino)benzoic acid?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(methylamino)benzoic acid is CNc1ccc(C(=O)O)cc1S(=O)(=O)NCCc1ccc(OC)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(methylamino)benzoic acid?
The InChIKey is ASTWVICYOUJSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-18-15-8-5-13(17(20)21)11-16(15)25(22,23)19-10-9-12-3-6-14(24-2)7-4-12/h3-8,11,18-19H,9-10H2,1-2H3,(H,20,21).
What are the key properties of 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(methylamino)benzoic acid?
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(methylamino)benzoic acid has a molecular weight of 364.42 g/mol, XLogP of 1.96, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(methylamino)benzoic acid is sourced from PubChem (CID 99988535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).