N-{2-[4-(4-cyanophenyl)phenyl]propyl}propane-2-sulfonamide

• ChemBase ID: 294504
• Molecular Formular: C19H22N2O2S
• Molecular Mass: 342.45518
• Monoisotopic Mass: 342.14019895
• SMILES: CC(S(=O)(=O)NCC(c1ccc(c2ccc(C#N)cc2)cc1)C)C
• Canonical SMILES: N#Cc1ccc(cc1)c1ccc(cc1)C(CNS(=O)(=O)C(C)C)C
• InChI: InChI=1S/C19H22N2O2S/c1-14(2)24(22,23)21-13-15(3)17-8-10-19(11-9-17)18-6-4-16(12-20)5-7-18/h4-11,14-15,21H,13H2,1-3H3
• InChIKey: HOQAVGZLYRYHSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(4-cyanophenyl)phenyl]propyl}propane-2-sulfonamide
• IUPAC Traditional name: N-{2-[4-(4-cyanophenyl)phenyl]propyl}propane-2-sulfonamide
• Synonyms: N-(2-(4'-Cyano-[1,1'-biphenyl]-4-yl)propyl)propane-2-sulfonamide

Database IDs

• CAS Number: 211311-95-4
• MDL Number: MFCD07364003
• PubChem SID: 180680035
• PubChem CID: 9928016

CALCULATED PROPERTIES

• Acid pKa: 11.371043
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6476161
• LogD (pH = 7.4): 3.6475756
• Log P: 3.6476166
• Molar Refractivity: 97.0756 cm^3
• Polarizability: 39.476257 Å^3
• Polar Surface Area: 69.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%