ISDA: 9SVW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JQ7

IUPAC Name: 4-[(4-methylphenyl)sulfamoyl]benzoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(Nc1ccccc1)c1ccccc1

InChI: InChI=1S/C12H11NO2S/c14-16(15,12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10,13H

InChI Key: XAUGWFWQVYXATQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H13 N O4 S

Molecular weight: 291.322

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[(4-methylphenyl)sulfamoyl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H13NO4S/c1-10-2-6-12(7-3-10)15-20(18,19)13-8-4-11(5-9-13)14(16)17/h2-9,15H,1H3,(H,16,17)
InChIKey	InChI	1.06	NWOOPPFGYBXGHY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(N[S](=O)(=O)c2ccc(cc2)C(O)=O)cc1
SMILES	CACTVS	3.385	Cc1ccc(N[S](=O)(=O)c2ccc(cc2)C(O)=O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)NS(=O)(=O)c2ccc(cc2)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)NS(=O)(=O)c2ccc(cc2)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	2403526
ZINC	ZINC000003288005