N-(2-chlorophenyl)-2-hydrazinyl-5-nitrobenzene-1-sulfonamide

• ChemBase ID: 230442
• Molecular Formular: C12H11ClN4O4S
• Molecular Mass: 342.75814
• Monoisotopic Mass: 342.01895353
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])ccc1NN)Nc1c(Cl)cccc1
• Canonical SMILES: NNc1ccc(cc1S(=O)(=O)Nc1ccccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C12H11ClN4O4S/c13-9-3-1-2-4-10(9)16-22(20,21)12-7-8(17(18)19)5-6-11(12)15-14/h1-7,15-16H,14H2
• InChIKey: ZNGCERUUIRXZIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-2-hydrazinyl-5-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-(2-chlorophenyl)-2-hydrazinyl-5-nitrobenzenesulfonamide
• Synonyms: N-(2-Chloro-phenyl)-2-hydrazino-5-nitro-benzenesulfonamide

Database IDs

• MDL Number: MFCD02704634
• PubChem SID: 164286352
• PubChem CID: 5182376

CALCULATED PROPERTIES

• Acid pKa: 8.477075
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.3724077
• LogD (pH = 7.4): 2.363762
• Log P: 2.3965826
• Molar Refractivity: 84.7264 cm^3
• Polarizability: 31.640509 Å^3
• Polar Surface Area: 130.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 229°C
• Hydrophobicity(logP): 2.642

Product Information

• Purity: 95%