ISDA: 9QKJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I7B

IUPAC Name: ~{N}-[4-(3-azanylphenoxy)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: C21 H17 N3 O3 S

Molecular weight: 391.443

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[4-(3-azanylphenoxy)phenyl]quinoline-8-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H17N3O3S/c22-16-6-2-7-19(14-16)27-18-11-9-17(10-12-18)24-28(25,26)20-8-1-4-15-5-3-13-23-21(15)20/h1-14,24H,22H2
InChIKey	InChI	1.06	IPDNFEBXJSVXPJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1cccc(Oc2ccc(N[S](=O)(=O)c3cccc4cccnc34)cc2)c1
SMILES	CACTVS	3.385	Nc1cccc(Oc2ccc(N[S](=O)(=O)c3cccc4cccnc34)cc2)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2cccnc2c(c1)S(=O)(=O)Nc3ccc(cc3)Oc4cccc(c4)N
SMILES	OpenEye OEToolkits	2.0.7	c1cc2cccnc2c(c1)S(=O)(=O)Nc3ccc(cc3)Oc4cccc(c4)N