ISDA: 29UT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J4V

IUPAC Name: 6-(dimethylamino)-N-(2-methylquinolin-8-yl)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NS(=O)(=O)c1cccc2cccnc12)c1cc2ccccc2o1

InChI: InChI=1S/C18H12N2O4S/c21-18(15-11-13-5-1-2-8-14(13)24-15)20-25(22,23)16-9-3-6-12-7-4-10-19-17(12)16/h1-11H,(H,20,21)

InChI Key: GOQIDZOWQARAAR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H18 F3 N3 O4 S

Molecular weight: 477.456

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	6-(dimethylamino)-~{N}-(2-methylquinolin-8-yl)sulfonyl-4-(trifluoromethyl)-1-benzofuran-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H18F3N3O4S/c1-12-7-8-13-5-4-6-19(20(13)26-12)33(30,31)27-21(29)18-11-15-16(22(23,24)25)9-14(28(2)3)10-17(15)32-18/h4-11H,1-3H3,(H,27,29)
InChIKey	InChI	1.06	MQMHBJATRJVBAA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)c1cc2oc(cc2c(c1)C(F)(F)F)C(=O)N[S](=O)(=O)c3cccc4ccc(C)nc34
SMILES	CACTVS	3.385	CN(C)c1cc2oc(cc2c(c1)C(F)(F)F)C(=O)N[S](=O)(=O)c3cccc4ccc(C)nc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc2cccc(c2n1)S(=O)(=O)NC(=O)c3cc4c(cc(cc4o3)N(C)C)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc2cccc(c2n1)S(=O)(=O)NC(=O)c3cc4c(cc(cc4o3)N(C)C)C(F)(F)F