ISDA: 9SNB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JOU

IUPAC Name: 4-(2-fluoranyl-4-sulfamoyl-phenyl)-~{N}-(4-fluorophenyl)piperazine-1-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1)N1CCN(c2ccccc2)CC1

InChI: InChI=1S/C17H19N3O/c21-17(18-15-7-3-1-4-8-15)20-13-11-19(12-14-20)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,21)

InChI Key: SAKOVSGMQXGABX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H18 F2 N4 O3 S

Molecular weight: 396.412

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-(2-fluoranyl-4-sulfamoyl-phenyl)-~{N}-(4-fluorophenyl)piperazine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H18F2N4O3S/c18-12-1-3-13(4-2-12)21-17(24)23-9-7-22(8-10-23)16-6-5-14(11-15(16)19)27(20,25)26/h1-6,11H,7-10H2,(H,21,24)(H2,20,25,26)
InChIKey	InChI	1.06	PFJNVTBAMOPZNV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N[S](=O)(=O)c1ccc(N2CCN(CC2)C(=O)Nc3ccc(F)cc3)c(F)c1
SMILES	CACTVS	3.385	N[S](=O)(=O)c1ccc(N2CCN(CC2)C(=O)Nc3ccc(F)cc3)c(F)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1NC(=O)N2CCN(CC2)c3ccc(cc3F)S(=O)(=O)N)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1NC(=O)N2CCN(CC2)c3ccc(cc3F)S(=O)(=O)N)F