N-(4-chlorophenyl)-2-hydrazinyl-5-nitrobenzene-1-sulfonamide

• ChemBase ID: 230439
• Molecular Formular: C12H11ClN4O4S
• Molecular Mass: 342.75814
• Monoisotopic Mass: 342.01895353
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])ccc1NN)Nc1ccc(Cl)cc1
• Canonical SMILES: NNc1ccc(cc1S(=O)(=O)Nc1ccc(cc1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C12H11ClN4O4S/c13-8-1-3-9(4-2-8)16-22(20,21)12-7-10(17(18)19)5-6-11(12)15-14/h1-7,15-16H,14H2
• InChIKey: IBWOXHBRAKSDPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-2-hydrazinyl-5-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-(4-chlorophenyl)-2-hydrazinyl-5-nitrobenzenesulfonamide
• Synonyms: N-(4-Chloro-phenyl)-2-hydrazino-5-nitro-benzenesulfonamide

Database IDs

• MDL Number: MFCD02704643
• PubChem SID: 164286349
• PubChem CID: 3667998

CALCULATED PROPERTIES

• Acid pKa: 7.341001
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.3657937
• LogD (pH = 7.4): 2.1148555
• Log P: 2.3965826
• Molar Refractivity: 84.7264 cm^3
• Polarizability: 31.624043 Å^3
• Polar Surface Area: 130.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.202

Product Information

• Purity: 95%