N-benzyl-N-{[4-(hydrazinecarbonyl)phenyl]methyl}benzenesulfonamide

• ChemBase ID: 253512
• Molecular Formular: C21H21N3O3S
• Molecular Mass: 395.47474
• Monoisotopic Mass: 395.13036255
• SMILES: S(=O)(=O)(N(Cc1ccc(C(=O)NN)cc1)Cc1ccccc1)c1ccccc1
• Canonical SMILES: NNC(=O)c1ccc(cc1)CN(S(=O)(=O)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C21H21N3O3S/c22-23-21(25)19-13-11-18(12-14-19)16-24(15-17-7-3-1-4-8-17)28(26,27)20-9-5-2-6-10-20/h1-14H,15-16,22H2,(H,23,25)
• InChIKey: NNDATWSEMTYALA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-{[4-(hydrazinecarbonyl)phenyl]methyl}benzenesulfonamide
• IUPAC Traditional name: N-benzyl-N-{[4-(hydrazinecarbonyl)phenyl]methyl}benzenesulfonamide
• Synonyms: N-benzyl-N-[4-(hydrazinocarbonyl)benzyl]benzenesulfonamide

Database IDs

• MDL Number: MFCD09802043
• PubChem SID: 164309422
• PubChem CID: 25323628

CALCULATED PROPERTIES

• Acid pKa: 14.371048
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0288513
• LogD (pH = 7.4): 3.0297284
• Log P: 3.0297396
• Molar Refractivity: 110.797 cm^3
• Polarizability: 42.71979 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.896

Product Information

• Purity: 95%