ISDA: 11AK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C8L

IUPAC Name: (1M)-6-chloro-1-(3-chloro[1,1'-biphenyl]-4-yl)-1H-1,3-benzimidazole-2-sulfonic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccc(-n3cnc4ccccc43)cc2)cc1

InChI: InChI=1S/C19H14N2/c1-2-6-15(7-3-1)16-10-12-17(13-11-16)21-14-20-18-8-4-5-9-19(18)21/h1-14H

InChI Key: MZRJOJWEWARGGU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H12 Cl2 N2 O3 S

Molecular weight: 419.281

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(1M)-6-chloro-1-(3-chloro[1,1'-biphenyl]-4-yl)-1H-1,3-benzimidazole-2-sulfonic acid
OpenEye OEToolkits	3.1.0.0	6-chloranyl-1-(2-chloranyl-4-phenyl-phenyl)benzimidazole-2-sulfonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=S(=O)(O)c1nc2ccc(Cl)cc2n1c1ccc(cc1Cl)c1ccccc1
InChI	InChI	1.06	InChI=1S/C19H12Cl2N2O3S/c20-14-7-8-16-18(11-14)23(19(22-16)27(24,25)26)17-9-6-13(10-15(17)21)12-4-2-1-3-5-12/h1-11H,(H,24,25,26)
InChIKey	InChI	1.06	BAMOHWUAGLBYNN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O[S](=O)(=O)c1nc2ccc(Cl)cc2n1c3ccc(cc3Cl)c4ccccc4
SMILES	CACTVS	3.385	O[S](=O)(=O)c1nc2ccc(Cl)cc2n1c3ccc(cc3Cl)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)c2ccc(c(c2)Cl)n3c4cc(ccc4nc3S(=O)(=O)O)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)c2ccc(c(c2)Cl)n3c4cc(ccc4nc3S(=O)(=O)O)Cl