N-(2-cyanophenyl)methanesulfonamide

• ChemBase ID: 255083
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: S(=O)(=O)(Nc1c(C#N)cccc1)C
• Canonical SMILES: N#Cc1ccccc1NS(=O)(=O)C
• InChI: InChI=1S/C8H8N2O2S/c1-13(11,12)10-8-5-3-2-4-7(8)6-9/h2-5,10H,1H3
• InChIKey: RKJYYYHFUOVDAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00590384
• PubChem SID: 164310993
• PubChem CID: 251994

CALCULATED PROPERTIES

• Acid pKa: 7.393852
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19760284
• LogD (pH = 7.4): -0.05409958
• Log P: 0.20248118
• Molar Refractivity: 48.4628 cm^3
• Polarizability: 19.3386 Å^3
• Polar Surface Area: 69.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.839

Product Information

• Purity: 95%