ISDA: 9SMB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JOY

IUPAC Name: ~{N}-(phenylsulfonyl)-4-(4-sulfamoylphenyl)piperazine-1-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NS(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1

InChI: InChI=1S/C17H19N3O3S/c21-17(18-24(22,23)16-9-5-2-6-10-16)20-13-11-19(12-14-20)15-7-3-1-4-8-15/h1-10H,11-14H2,(H,18,21)

InChI Key: WADOVBNUNOBNHH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H20 N4 O5 S2

Molecular weight: 424.495

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 28

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H20N4O5S2/c18-27(23,24)15-8-6-14(7-9-15)20-10-12-21(13-11-20)17(22)19-28(25,26)16-4-2-1-3-5-16/h1-9H,10-13H2,(H,19,22)(H2,18,23,24)
InChIKey	InChI	1.06	XRQIVFLPJZFCST-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N[S](=O)(=O)c1ccc(cc1)N2CCN(CC2)C(=O)N[S](=O)(=O)c3ccccc3
SMILES	CACTVS	3.385	N[S](=O)(=O)c1ccc(cc1)N2CCN(CC2)C(=O)N[S](=O)(=O)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)S(=O)(=O)NC(=O)N2CCN(CC2)c3ccc(cc3)S(=O)(=O)N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)S(=O)(=O)NC(=O)N2CCN(CC2)c3ccc(cc3)S(=O)(=O)N