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

• ChemBase ID: 253513
• Molecular Formular: C21H19ClFN3O3S
• Molecular Mass: 447.9102632
• Monoisotopic Mass: 447.08196838
• SMILES: S(=O)(=O)(N(Cc1ccc(C(=O)NN)cc1)Cc1ccc(F)cc1)c1ccc(cc1)Cl
• Canonical SMILES: NNC(=O)c1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)Cl)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H19ClFN3O3S/c22-18-7-11-20(12-8-18)30(28,29)26(14-16-3-9-19(23)10-4-16)13-15-1-5-17(6-2-15)21(27)25-24/h1-12H,13-14,24H2,(H,25,27)
• InChIKey: GUERGTNGJPDWAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802044
• PubChem SID: 164309423
• PubChem CID: 25323629

CALCULATED PROPERTIES

• Acid pKa: 14.371048
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.775598
• LogD (pH = 7.4): 3.776475
• Log P: 3.7764862
• Molar Refractivity: 115.8182 cm^3
• Polarizability: 44.309834 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.752

Product Information

• Purity: 95%