ISDA: 13MO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CUB

IUPAC Name: 4-acetylbenzene-1-sulfonamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C8 H9 N O3 S

Molecular weight: 199.227

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-acetylbenzene-1-sulfonamide
OpenEye OEToolkits	3.1.0.0	4-ethanoylbenzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=S(N)(=O)c1ccc(cc1)C(C)=O
InChI	InChI	1.06	InChI=1S/C8H9NO3S/c1-6(10)7-2-4-8(5-3-7)13(9,11)12/h2-5H,1H3,(H2,9,11,12)
InChIKey	InChI	1.06	CSATVXJBGFVJES-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)c1ccc(cc1)[S](N)(=O)=O
SMILES	CACTVS	3.385	CC(=O)c1ccc(cc1)[S](N)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(=O)c1ccc(cc1)S(=O)(=O)N
SMILES	OpenEye OEToolkits	3.1.0.0	CC(=O)c1ccc(cc1)S(=O)(=O)N

Chemical Database Mapping

Database	Reference ID
PubChem	74065
ZINC	ZINC000001995304
SureChEMBL	SCHEMBL284012