N-[3-(4-cyanophenyl)phenyl]-N-(pyridin-3-ylmethyl)ethane-1-sulfonamide

• ChemBase ID: 126455
• Molecular Formular: C21H19N3O2S
• Molecular Mass: 377.45946
• Monoisotopic Mass: 377.11979786
• SMILES: N#Cc1ccc(cc1)c1cccc(c1)N(S(=O)(=O)CC)Cc1cccnc1
• Canonical SMILES: N#Cc1ccc(cc1)c1cccc(c1)N(S(=O)(=O)CC)Cc1cccnc1
• InChI: InChI=1S/C21H19N3O2S/c1-2-27(25,26)24(16-18-5-4-12-23-15-18)21-7-3-6-20(13-21)19-10-8-17(14-22)9-11-19/h3-13,15H,2,16H2,1H3
• InChIKey: HDVYXILCBYGKGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-cyanophenyl)phenyl]-N-(pyridin-3-ylmethyl)ethane-1-sulfonamide
• IUPAC Traditional name: N-[3-(4-cyanophenyl)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide
• Synonyms: CBiPES

Database IDs

• CAS Number: 856702-40-4
• PubChem SID: 162220789
• PubChem CID: 9864510
• Chemspider ID: 8040202
• Wikipedia Title: CBiPES

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0182147
• LogD (pH = 7.4): 3.088191
• Log P: 3.0891805
• Molar Refractivity: 105.8238 cm^3
• Polarizability: 42.63386 Å^3
• Polar Surface Area: 74.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true