1-(2-cyanophenyl)-N-methylmethanesulfonamide

• ChemBase ID: 252012
• Molecular Formular: C9H10N2O2S
• Molecular Mass: 210.2529
• Monoisotopic Mass: 210.04629857
• SMILES: S(=O)(=O)(Cc1c(C#N)cccc1)NC
• Canonical SMILES: N#Cc1ccccc1CS(=O)(=O)NC
• InChI: InChI=1S/C9H10N2O2S/c1-11-14(12,13)7-9-5-3-2-4-8(9)6-10/h2-5,11H,7H2,1H3
• InChIKey: WNDNPRAXAXKVGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-cyanophenyl)-N-methylmethanesulfonamide
• IUPAC Traditional name: 1-(2-cyanophenyl)-N-methylmethanesulfonamide
• Synonyms: 1-(2-cyanophenyl)-N-methylmethanesulfonamide

Database IDs

• CAS Number: 51045-35-3
• MDL Number: MFCD07847853
• PubChem SID: 164307922
• PubChem CID: 9106555

CALCULATED PROPERTIES

• Acid pKa: 10.669453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42118245
• LogD (pH = 7.4): 0.42097825
• Log P: 0.42118508
• Molar Refractivity: 53.4216 cm^3
• Polarizability: 21.171286 Å^3
• Polar Surface Area: 69.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 0.353

Product Information

• Purity: 95%