N-[(4-cyanophenyl)methanesulfonyl]-2-methyl-2-phenylpropanamide

• ChemBase ID: 247088
• Molecular Formular: C18H18N2O3S
• Molecular Mass: 342.41212
• Monoisotopic Mass: 342.10381345
• SMILES: S(=O)(=O)(NC(=O)C(c1ccccc1)(C)C)Cc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CS(=O)(=O)NC(=O)C(c1ccccc1)(C)C
• InChI: InChI=1S/C18H18N2O3S/c1-18(2,16-6-4-3-5-7-16)17(21)20-24(22,23)13-15-10-8-14(12-19)9-11-15/h3-11H,13H2,1-2H3,(H,20,21)
• InChIKey: XMYMNKWZSKOOCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-cyanophenyl)methanesulfonyl]-2-methyl-2-phenylpropanamide
• IUPAC Traditional name: N-[(4-cyanophenyl)methanesulfonyl]-2-methyl-2-phenylpropanamide
• Synonyms: N-[(4-cyanophenyl)methanesulfonyl]-2-methyl-2-phenylpropanamide

Database IDs

• PubChem SID: 164302998
• PubChem CID: 51086075

CALCULATED PROPERTIES

• Acid pKa: 3.8927515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2510698
• LogD (pH = 7.4): 2.177561
• Log P: 3.1194577
• Molar Refractivity: 91.8882 cm^3
• Polarizability: 36.33868 Å^3
• Polar Surface Area: 87.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.239

Product Information

• Purity: 95%