J3V

4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide

Created:2018-08-07
Last modified:  2018-11-28

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Chemical Details

Formal Charge0
Atom Count39
Chiral Atom Count0
Bond Count40
Aromatic Bond Count12
2D diagram of J3V

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Chemical Component Summary

Name4-hydroxy-3-nitro-5-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzene-1-sulfonamide
Systematic Name (OpenEye OEToolkits)1-(3-nitro-2-oxidanyl-5-sulfamoyl-phenyl)-3-[4-(trifluoromethyl)phenyl]urea
FormulaC14 H11 F3 N4 O6 S
Molecular Weight420.321
TypeNON-POLYMER

Chemical Descriptors

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

Related Resource References

Resource NameReference
Pharos CHEMBL4290468
PubChem 134828600
ChEMBL CHEMBL4290468