1-(4-cyanophenyl)-N-(propan-2-yl)methanesulfonamide

• ChemBase ID: 252128
• Molecular Formular: C11H14N2O2S
• Molecular Mass: 238.30606
• Monoisotopic Mass: 238.0775987
• SMILES: S(=O)(=O)(NC(C)C)Cc1ccc(C#N)cc1
• Canonical SMILES: CC(NS(=O)(=O)Cc1ccc(cc1)C#N)C
• InChI: InChI=1S/C11H14N2O2S/c1-9(2)13-16(14,15)8-11-5-3-10(7-12)4-6-11/h3-6,9,13H,8H2,1-2H3
• InChIKey: JPGWZGPXJCIUHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-cyanophenyl)-N-(propan-2-yl)methanesulfonamide
• IUPAC Traditional name: 1-(4-cyanophenyl)-N-isopropylmethanesulfonamide
• Synonyms: (4-cyanophenyl)-N-(propan-2-yl)methanesulfonamide

Database IDs

• MDL Number: MFCD08239623
• PubChem SID: 164308038
• PubChem CID: 9167352

CALCULATED PROPERTIES

• Acid pKa: 11.678115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1945678
• LogD (pH = 7.4): 1.1945478
• Log P: 1.194568
• Molar Refractivity: 62.589 cm^3
• Polarizability: 24.840576 Å^3
• Polar Surface Area: 69.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 1.051

Product Information

• Purity: 95%