ISDA: 9SNC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JOV

IUPAC Name: ~{N}-(4-fluorophenyl)-4-(4-sulfamoylphenyl)pyrazine-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 H19 F N4 O3 S

Molecular weight: 378.421

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-(4-fluorophenyl)-4-(4-sulfamoylphenyl)piperazine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H19FN4O3S/c18-13-1-3-14(4-2-13)20-17(23)22-11-9-21(10-12-22)15-5-7-16(8-6-15)26(19,24)25/h1-8H,9-12H2,(H,20,23)(H2,19,24,25)
InChIKey	InChI	1.06	LLZGBBHVHYGRNO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N[S](=O)(=O)c1ccc(cc1)N2CCN(CC2)C(=O)Nc3ccc(F)cc3
SMILES	CACTVS	3.385	N[S](=O)(=O)c1ccc(cc1)N2CCN(CC2)C(=O)Nc3ccc(F)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1NC(=O)N2CCN(CC2)c3ccc(cc3)S(=O)(=O)N)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1NC(=O)N2CCN(CC2)c3ccc(cc3)S(=O)(=O)N)F