ISDA: 9Q46

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CFJ

IUPAC Name: 2-(2,6-dichloroanilino)pyridine-3-sulfonic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Nc2ccccn2)cc1

InChI: InChI=1S/C11H10N2/c1-2-6-10(7-3-1)13-11-8-4-5-9-12-11/h1-9H,(H,12,13)

InChI Key: HUDSSSKDWYXKGP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H8 Cl2 N2 O3 S

Molecular weight: 319.164

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2-(2,6-dichloroanilino)pyridine-3-sulfonic acid
OpenEye OEToolkits	3.1.0.0	2-[[2,6-bis(chloranyl)phenyl]amino]pyridine-3-sulfonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=S(=O)(O)c1cccnc1Nc1c(Cl)cccc1Cl
InChI	InChI	1.06	InChI=1S/C11H8Cl2N2O3S/c12-7-3-1-4-8(13)10(7)15-11-9(19(16,17)18)5-2-6-14-11/h1-6H,(H,14,15)(H,16,17,18)
InChIKey	InChI	1.06	WLGWVYUEDPSKLN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O[S](=O)(=O)c1cccnc1Nc2c(Cl)cccc2Cl
SMILES	CACTVS	3.385	O[S](=O)(=O)c1cccnc1Nc2c(Cl)cccc2Cl
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(c(c(c1)Cl)Nc2c(cccn2)S(=O)(=O)O)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(c(c(c1)Cl)Nc2c(cccn2)S(=O)(=O)O)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	1825806,1825807
ZINC	ZINC000006017480