1-(4-cyanophenyl)-N-methylmethanesulfonamide

• ChemBase ID: 251882
• Molecular Formular: C9H10N2O2S
• Molecular Mass: 210.2529
• Monoisotopic Mass: 210.04629857
• SMILES: S(=O)(=O)(Cc1ccc(C#N)cc1)NC
• Canonical SMILES: CNS(=O)(=O)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C9H10N2O2S/c1-11-14(12,13)7-9-4-2-8(6-10)3-5-9/h2-5,11H,7H2,1H3
• InChIKey: NSAYQWWKIGFZQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-cyanophenyl)-N-methylmethanesulfonamide
• IUPAC Traditional name: 1-(4-cyanophenyl)-N-methylmethanesulfonamide
• Synonyms: 1-(4-cyanophenyl)-N-methylmethanesulfonamide

Database IDs

• MDL Number: MFCD08271852
• PubChem SID: 164307792
• PubChem CID: 7131960

CALCULATED PROPERTIES

• Acid pKa: 11.121228
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42118415
• LogD (pH = 7.4): 0.42111197
• Log P: 0.42118508
• Molar Refractivity: 53.4216 cm^3
• Polarizability: 21.17089 Å^3
• Polar Surface Area: 69.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 0.213

Product Information

• Purity: 95%