4-cyano-N-methylbenzene-1-sulfonamide

• ChemBase ID: 257151
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: S(=O)(=O)(c1ccc(C#N)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C8H8N2O2S/c1-10-13(11,12)8-4-2-7(6-9)3-5-8/h2-5,10H,1H3
• InChIKey: MLRQHFCCAKIMIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-cyano-N-methylbenzenesulfonamide
• Synonyms: 4-cyano-N-methylbenzenesulfonamide

Database IDs

• MDL Number: MFCD08869212
• PubChem SID: 164313061
• PubChem CID: 15672484

CALCULATED PROPERTIES

• Acid pKa: 10.000017
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6590367
• LogD (pH = 7.4): 0.65808374
• Log P: 0.65904886
• Molar Refractivity: 48.8342 cm^3
• Polarizability: 19.306416 Å^3
• Polar Surface Area: 69.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 1.056

Product Information

• Purity: 95%