ISDA: 6EEO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: J6V

IUPAC Name: 3-[(4-fluoro-3-methylphenyl)carbamamido]-4-hydroxy-5-nitrobenzene-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 H13 F N4 O6 S

Molecular weight: 384.340

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 4

Rotatable Bonds: 7

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	3-[(4-fluoro-3-methylphenyl)carbamamido]-4-hydroxy-5-nitrobenzene-1-sulfonamide
OpenEye OEToolkits	3.1.0.0	1-(4-fluoranyl-3-methyl-phenyl)-3-(3-nitro-2-oxidanyl-5-sulfamoyl-phenyl)urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=S(N)(=O)c1cc(c(O)c(NC(=O)Nc2cc(C)c(F)cc2)c1)[N+]([O-])=O
InChI	InChI	1.06	InChI=1S/C14H13FN4O6S/c1-7-4-8(2-3-10(7)15)17-14(21)18-11-5-9(26(16,24)25)6-12(13(11)20)19(22)23/h2-6,20H,1H3,(H2,16,24,25)(H2,17,18,21)
InChIKey	InChI	1.06	NCXBXYIRLDJNEP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(NC(=O)Nc2cc(cc(c2O)[N+]([O-])=O)[S](N)(=O)=O)ccc1F
SMILES	CACTVS	3.385	Cc1cc(NC(=O)Nc2cc(cc(c2O)[N+]([O-])=O)[S](N)(=O)=O)ccc1F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(ccc1F)NC(=O)Nc2cc(cc(c2O)[N+](=O)[O-])S(=O)(=O)N
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(ccc1F)NC(=O)Nc2cc(cc(c2O)[N+](=O)[O-])S(=O)(=O)N

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL4290883
PubChem	134828602