ISDA: 9QKI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I7R

IUPAC Name: ~{N}-[4-(4-methylphenoxy)phenyl]quinoline-8-sulfonamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(Nc1ccc(Oc2ccccc2)cc1)c1cccc2cccnc12

InChI: InChI=1S/C21H16N2O3S/c24-27(25,20-10-4-6-16-7-5-15-22-21(16)20)23-17-11-13-19(14-12-17)26-18-8-2-1-3-9-18/h1-15,23H

InChI Key: ALDVBVVOAOOFIN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H18 N2 O3 S

Molecular weight: 390.455

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[4-(4-methylphenoxy)phenyl]quinoline-8-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H18N2O3S/c1-16-7-11-19(12-8-16)27-20-13-9-18(10-14-20)24-28(25,26)21-6-2-4-17-5-3-15-23-22(17)21/h2-15,24H,1H3
InChIKey	InChI	1.06	RHUBTBGFSSPBPU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(Oc2ccc(N[S](=O)(=O)c3cccc4cccnc34)cc2)cc1
SMILES	CACTVS	3.385	Cc1ccc(Oc2ccc(N[S](=O)(=O)c3cccc4cccnc34)cc2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)Oc2ccc(cc2)NS(=O)(=O)c3cccc4c3nccc4
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)Oc2ccc(cc2)NS(=O)(=O)c3cccc4c3nccc4