ISDA: 9QXG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JBC

IUPAC Name: 3,4-dichlorobenzenesulfonamide

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: C6 H5 Cl2 N O2 S

Molecular weight: 226.080

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3,4-bis(chloranyl)benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C6H5Cl2NO2S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,(H2,9,10,11)
InChIKey	InChI	1.06	ILLSOONBCBUBOD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N[S](=O)(=O)c1ccc(Cl)c(Cl)c1
SMILES	CACTVS	3.385	N[S](=O)(=O)c1ccc(Cl)c(Cl)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1S(=O)(=O)N)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1S(=O)(=O)N)Cl)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	233097
ChEBI	194766
ZINC	ZINC000000172748
SureChEMBL	SCHEMBL793608