3-[[5-(4-nitrooxybutanoylsulfamoyl)-1,3,4-thiadiazol-2-yl]sulfamoyl]benzoic acid

Systemtic Name: 3-[[5-(4-nitrooxybutanoylsulfamoyl)-1,3,4-thiadiazol-2-yl]sulfamoyl]benzoic acid Openeye Name: 3-[[5-(4-nitrooxybutanoylsulfamoyl)-1,3,4-thiadiazol-2-yl]sulfamoyl]benzoic acid CAS Name: 3-[[5-[(4-nitrooxy-1-oxobutyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]sulfamoyl]benzoic acid IUPAC Name: 3-[[5-(4-nitrooxybutanoylsulfamoyl)-1,3,4-thiadiazol-2-yl]sulfamoyl]benzoic acid Traditional Name: 3-[[5-(4-nitrooxybutanoylsulfamoyl)-1,3,4-thiadiazol-2-yl]sulfamoyl]benzoic acid Formula: C13H13N5O10S3 MolecularWeight: 495.46482

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)S(=O)(=O)NC2=NN=C(S2)S(=O)(=O)NC(=O)CCCO[N+](=O)[O-])C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)S(=O)(=O)NC2=NN=C(S2)S(=O)(=O)NC(=O)CCCO[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C13H13N5O10S3/c19-10(5-2-6-28-18(22)23)16-31(26,27)13-15-14-12(29-13)17-30(24,25)9-4-1-3-8(7-9)11(20)21/h1,3-4,7H,2,5-6H2,(H,14,17)(H,16,19)(H,20,21)