ISDA: 3MYQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: E27

IUPAC Name: 2-chloro-5-[(1H-imidazo[4,5-c]quinolin-2-ylsulfanyl)acetyl]benzenesulfonamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CSc1nc2cnc3ccccc3c2[nH]1)c1ccccc1

InChI: InChI=1S/C18H13N3OS/c22-16(12-6-2-1-3-7-12)11-23-18-20-15-10-19-14-9-5-4-8-13(14)17(15)21-18/h1-10H,11H2,(H,20,21)

InChI Key: BAHJWYLYOVRVDR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H13 Cl N4 O3 S2

Molecular weight: 432.904

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-chloro-5-[(1H-imidazo[4,5-c]quinolin-2-ylsulfanyl)acetyl]benzenesulfonamide
OpenEye OEToolkits	1.7.0	2-chloro-5-[2-(1H-imidazo[4,5-c]quinolin-2-ylsulfanyl)ethanoyl]benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N)c1c(Cl)ccc(c1)C(=O)CSc4nc3cnc2ccccc2c3n4
SMILES_CANONICAL	CACTVS	3.370	N[S](=O)(=O)c1cc(ccc1Cl)C(=O)CSc2[nH]c3c(cnc4ccccc34)n2
SMILES	CACTVS	3.370	N[S](=O)(=O)c1cc(ccc1Cl)C(=O)CSc2[nH]c3c(cnc4ccccc34)n2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1ccc2c(c1)c3c(cn2)nc([nH]3)SCC(=O)c4ccc(c(c4)S(=O)(=O)N)Cl
SMILES	OpenEye OEToolkits	1.7.0	c1ccc2c(c1)c3c(cn2)nc([nH]3)SCC(=O)c4ccc(c(c4)S(=O)(=O)N)Cl
InChI	InChI	1.03	InChI=1S/C18H13ClN4O3S2/c19-12-6-5-10(7-16(12)28(20,25)26)15(24)9-27-18-22-14-8-21-13-4-2-1-3-11(13)17(14)23-18/h1-8H,9H2,(H,22,23)(H2,20,25,26)
InChIKey	InChI	1.03	APUFNRAMLCSAKF-UHFFFAOYSA-N

Chemical Database Mapping