N-benzyl-N-{[4-(hydrazinecarbonyl)phenyl]methyl}-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 253514
• Molecular Formular: C22H23N3O4S
• Molecular Mass: 425.50072
• Monoisotopic Mass: 425.14092723
• SMILES: S(=O)(=O)(N(Cc1ccc(C(=O)NN)cc1)Cc1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)Cc1ccc(cc1)C(=O)NN
• InChI: InChI=1S/C22H23N3O4S/c1-29-20-11-13-21(14-12-20)30(27,28)25(15-17-5-3-2-4-6-17)16-18-7-9-19(10-8-18)22(26)24-23/h2-14H,15-16,23H2,1H3,(H,24,26)
• InChIKey: YEBYAJBUUBBDGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-{[4-(hydrazinecarbonyl)phenyl]methyl}-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: N-benzyl-N-{[4-(hydrazinecarbonyl)phenyl]methyl}-4-methoxybenzenesulfonamide
• Synonyms: N-Benzyl-N-(4-hydrazinocarbonyl-benzyl)-4-methoxy-benzenesulfonamide

Database IDs

• MDL Number: MFCD09802045
• PubChem SID: 164309424
• PubChem CID: 25323630

CALCULATED PROPERTIES

• Acid pKa: 14.371048
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.87118
• LogD (pH = 7.4): 2.872057
• Log P: 2.8720684
• Molar Refractivity: 117.2602 cm^3
• Polarizability: 45.2425 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.065

Product Information

• Purity: 95%