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J3V

Summary
Name:4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide
Formula:C14 H11 F3 N4 O6 S
Formal charge:0
Formula weight:420.321 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide
OpenEye OEToolkits2.0.61-(3-nitro-2-oxidanyl-5-sulfamoyl-phenyl)-3-[4-(trifluoromethyl)phenyl]urea

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1cc(C(F)(F)F)ccc1NC(Nc2c(c(cc(c2)S(=O)(=O)N)N(=O)=O)O)=O
InChIInChI1.03InChI=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)
InChIKeyInChI1.03QAQNAMKVJZAGRL-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385N[S](=O)(=O)c1cc(NC(=O)Nc2ccc(cc2)C(F)(F)F)c(O)c(c1)[N](=O)=O
SMILESCACTVS3.385N[S](=O)(=O)c1cc(NC(=O)Nc2ccc(cc2)C(F)(F)F)c(O)c(c1)[N](=O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(ccc1C(F)(F)F)NC(=O)Nc2cc(cc(c2O)N(=O)=O)S(=O)(=O)N
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1C(F)(F)F)NC(=O)Nc2cc(cc(c2O)N(=O)=O)S(=O)(=O)N

218500

PDB entries from 2024-04-17

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