ISDA: 5RLC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: VVM

IUPAC Name: 4-amino-N-phenylbenzene-1-sulfonamide

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: C12 H12 N2 O2 S

Molecular weight: 248.301

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	4-amino-N-phenylbenzene-1-sulfonamide
OpenEye OEToolkits	2.0.7	4-azanyl-~{N}-phenyl-benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Nc1ccc(cc1)S(=O)(=O)Nc2ccccc2
InChI	InChI	1.03	InChI=1S/C12H12N2O2S/c13-10-6-8-12(9-7-10)17(15,16)14-11-4-2-1-3-5-11/h1-9,14H,13H2
InChIKey	InChI	1.03	YBUXKQSCKVQATK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ccc(cc1)[S](=O)(=O)Nc2ccccc2
SMILES	CACTVS	3.385	Nc1ccc(cc1)[S](=O)(=O)Nc2ccccc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)NS(=O)(=O)c2ccc(cc2)N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)NS(=O)(=O)c2ccc(cc2)N

Chemical Database Mapping