J6V

3-{[(4-fluoro-3-methylphenyl)carbamoyl]amino}-4-hydroxy-5-nitrobenzene-1-sulfonamide

Created:2018-08-16
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 J6V

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Chemical Component Summary

Name3-{[(4-fluoro-3-methylphenyl)carbamoyl]amino}-4-hydroxy-5-nitrobenzene-1-sulfonamide
Systematic Name (OpenEye OEToolkits)1-(4-fluoranyl-3-methyl-phenyl)-3-(3-nitro-2-oxidanyl-5-sulfamoyl-phenyl)urea
FormulaC14 H13 F N4 O6 S
Molecular Weight384.34
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1cc(F)c(cc1NC(Nc2c(c(cc(c2)S(N)(=O)=O)N(=O)=O)O)=O)C
SMILESCACTVS3.385Cc1cc(NC(=O)Nc2cc(cc(c2O)[N](=O)=O)[S](N)(=O)=O)ccc1F
SMILESOpenEye OEToolkits2.0.6Cc1cc(ccc1F)NC(=O)Nc2cc(cc(c2O)N(=O)=O)S(=O)(=O)N
Canonical SMILESCACTVS3.385 Cc1cc(NC(=O)Nc2cc(cc(c2O)[N](=O)=O)[S](N)(=O)=O)ccc1F
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1cc(ccc1F)NC(=O)Nc2cc(cc(c2O)N(=O)=O)S(=O)(=O)N
InChIInChI1.03 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)
InChIKeyInChI1.03 NCXBXYIRLDJNEP-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4290883
PubChem 134828602
ChEMBL CHEMBL4290883