N-(4-chlorophenyl)-4-hydrazinyl-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 230441
• Molecular Formular: C12H11ClN4O4S
• Molecular Mass: 342.75814
• Monoisotopic Mass: 342.01895353
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)NN)Nc1ccc(Cl)cc1
• Canonical SMILES: NNc1ccc(cc1[N+](=O)[O-])S(=O)(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C12H11ClN4O4S/c13-8-1-3-9(4-2-8)16-22(20,21)10-5-6-11(15-14)12(7-10)17(18)19/h1-7,15-16H,14H2
• InChIKey: OCAGVQYDTYEESM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-4-hydrazinyl-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-(4-chlorophenyl)-4-hydrazinyl-3-nitrobenzenesulfonamide
• Synonyms: N-(4-Chloro-phenyl)-4-hydrazino-3-nitro-benzenesulfonamide

Database IDs

• MDL Number: MFCD02708217
• PubChem SID: 164286351
• PubChem CID: 5258874

CALCULATED PROPERTIES

• Acid pKa: 8.0536175
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.9889672
• LogD (pH = 7.4): 2.9586537
• Log P: 3.0465825
• Molar Refractivity: 84.7264 cm^3
• Polarizability: 31.624365 Å^3
• Polar Surface Area: 130.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 3.202

Product Information

• Purity: 95%