N-(2,4-dimethylphenyl)-2-hydrazinyl-5-nitrobenzene-1-sulfonamide

• ChemBase ID: 230486
• Molecular Formular: C14H16N4O4S
• Molecular Mass: 336.36624
• Monoisotopic Mass: 336.08922601
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])ccc1NN)Nc1c(cc(cc1)C)C
• Canonical SMILES: NNc1ccc(cc1S(=O)(=O)Nc1ccc(cc1C)C)[N+](=O)[O-]
• InChI: InChI=1S/C14H16N4O4S/c1-9-3-5-12(10(2)7-9)17-23(21,22)14-8-11(18(19)20)4-6-13(14)16-15/h3-8,16-17H,15H2,1-2H3
• InChIKey: UXHOQEZGADFDAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02707478
• PubChem SID: 164286396
• PubChem CID: 3851365

CALCULATED PROPERTIES

• Acid pKa: 7.505522
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.79068
• LogD (pH = 7.4): 2.601925
• Log P: 2.8193808
• Molar Refractivity: 90.004 cm^3
• Polarizability: 33.205257 Å^3
• Polar Surface Area: 130.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 2.859

Product Information

• Purity: 95%