N-[4-(hydrazinecarbonyl)phenyl]-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 230535
• Molecular Formular: C13H12N4O5S
• Molecular Mass: 336.32318
• Monoisotopic Mass: 336.0528405
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])ccc1)Nc1ccc(C(=O)NN)cc1
• Canonical SMILES: NNC(=O)c1ccc(cc1)NS(=O)(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H12N4O5S/c14-15-13(18)9-4-6-10(7-5-9)16-23(21,22)12-3-1-2-11(8-12)17(19)20/h1-8,16H,14H2,(H,15,18)
• InChIKey: TUHLFULYTLALMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(hydrazinecarbonyl)phenyl]-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-[4-(hydrazinecarbonyl)phenyl]-3-nitrobenzenesulfonamide
• Synonyms: N-(4-Hydrazinocarbonyl-phenyl)-3-nitro-benzenesulfonamide

Database IDs

• MDL Number: MFCD03147275
• PubChem SID: 164286445
• PubChem CID: 3788218

CALCULATED PROPERTIES

• Acid pKa: 7.3445687
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.94864196
• LogD (pH = 7.4): 0.6783242
• Log P: 0.9550599
• Molar Refractivity: 83.7774 cm^3
• Polarizability: 31.446938 Å^3
• Polar Surface Area: 147.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 1.172

Product Information

• Purity: 95%