ISDA: 6EBE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: J3V

IUPAC Name: 4-hydroxy-3-nitro-5-{[4-(trifluoromethyl)phenyl]carbamamido}benzene-1-sulfonamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1)Nc1ccccc1

InChI: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)

InChI Key: GWEHVDNNLFDJLR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H11 F3 N4 O6 S

Molecular weight: 420.321

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 4

Rotatable Bonds: 6

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-hydroxy-3-nitro-5-{[4-(trifluoromethyl)phenyl]carbamamido}benzene-1-sulfonamide
OpenEye OEToolkits	3.1.0.0	1-(3-nitro-2-oxidanyl-5-sulfamoyl-phenyl)-3-[4-(trifluoromethyl)phenyl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=S(N)(=O)c1cc(c(O)c(NC(=O)Nc2ccc(cc2)C(F)(F)F)c1)[N+]([O-])=O
InChI	InChI	1.06	InChI=1S/C14H11F3N4O6S/c15-14(16,17)7-1-3-8(4-2-7)19-13(23)20-10-5-9(28(18,26)27)6-11(12(10)22)21(24)25/h1-6,22H,(H2,18,26,27)(H2,19,20,23)
InChIKey	InChI	1.06	QAQNAMKVJZAGRL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N[S](=O)(=O)c1cc(NC(=O)Nc2ccc(cc2)C(F)(F)F)c(O)c(c1)[N+]([O-])=O
SMILES	CACTVS	3.385	N[S](=O)(=O)c1cc(NC(=O)Nc2ccc(cc2)C(F)(F)F)c(O)c(c1)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1C(F)(F)F)NC(=O)Nc2cc(cc(c2O)[N+](=O)[O-])S(=O)(=O)N
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1C(F)(F)F)NC(=O)Nc2cc(cc(c2O)[N+](=O)[O-])S(=O)(=O)N

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL4290468
PubChem	134828600