N-{[4-(hydrazinecarbonyl)phenyl]methyl}-N,4-dimethylbenzene-1-sulfonamide

• ChemBase ID: 230495
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: S(=O)(=O)(N(Cc1ccc(C(=O)NN)cc1)C)c1ccc(cc1)C
• Canonical SMILES: NNC(=O)c1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C16H19N3O3S/c1-12-3-9-15(10-4-12)23(21,22)19(2)11-13-5-7-14(8-6-13)16(20)18-17/h3-10H,11,17H2,1-2H3,(H,18,20)
• InChIKey: JERDRLBWANWUAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(hydrazinecarbonyl)phenyl]methyl}-N,4-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: N-{[4-(hydrazinecarbonyl)phenyl]methyl}-N,4-dimethylbenzenesulfonamide
• Synonyms: N-(4-Hydrazinocarbonyl-benzyl)-4,N-dimethyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD02714404
• PubChem SID: 164286405
• PubChem CID: 3680248

CALCULATED PROPERTIES

• Acid pKa: 14.371092
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8177996
• LogD (pH = 7.4): 1.8186766
• Log P: 1.8186878
• Molar Refractivity: 91.2256 cm^3
• Polarizability: 34.9067 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 1.727

Product Information

• Purity: 95%