N-(2,4-dimethylphenyl)-4-hydrazinyl-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 230434
• Molecular Formular: C14H16N4O4S
• Molecular Mass: 336.36624
• Monoisotopic Mass: 336.08922601
• SMILES: S(=O)(=O)(Nc1c(cc(cc1)C)C)c1cc([N+](=O)[O-])c(cc1)NN
• Canonical SMILES: NNc1ccc(cc1[N+](=O)[O-])S(=O)(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C14H16N4O4S/c1-9-3-5-12(10(2)7-9)17-23(21,22)11-4-6-13(16-15)14(8-11)18(19)20/h3-8,16-17H,15H2,1-2H3
• InChIKey: KLNLZPSIGGXWPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethylphenyl)-4-hydrazinyl-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-(2,4-dimethylphenyl)-4-hydrazinyl-3-nitrobenzenesulfonamide
• Synonyms: N-(2,4-Dimethyl-phenyl)-4-hydrazino-3-nitro-benzenesulfonamide

Database IDs

• MDL Number: MFCD02700614
• PubChem SID: 164286344
• PubChem CID: 3828915

CALCULATED PROPERTIES

• Acid pKa: 8.2533455
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.4122288
• LogD (pH = 7.4): 3.4076424
• Log P: 3.4693806
• Molar Refractivity: 90.004 cm^3
• Polarizability: 33.205593 Å^3
• Polar Surface Area: 130.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 2.859

Product Information

• Purity: 95%