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

• ChemBase ID: 230818
• Molecular Formular: C21H20ClN3O3S
• Molecular Mass: 429.9198
• Monoisotopic Mass: 429.0913902
• SMILES: S(=O)(=O)(N(Cc1ccc(C(=O)NN)cc1)Cc1ccccc1)c1ccc(cc1)Cl
• Canonical SMILES: NNC(=O)c1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)Cl)Cc1ccccc1
• InChI: InChI=1S/C21H20ClN3O3S/c22-19-10-12-20(13-11-19)29(27,28)25(14-16-4-2-1-3-5-16)15-17-6-8-18(9-7-17)21(26)24-23/h1-13H,14-15,23H2,(H,24,26)
• InChIKey: BEPRMYMHARNHCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03950715
• PubChem SID: 164286728
• PubChem CID: 2396274

CALCULATED PROPERTIES

• Acid pKa: 14.371048
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.632896
• LogD (pH = 7.4): 3.633773
• Log P: 3.6337843
• Molar Refractivity: 115.6018 cm^3
• Polarizability: 44.604816 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.609

Product Information

• Purity: 95%