3-cyano-N-methylbenzene-1-sulfonamide

• ChemBase ID: 256489
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: S(=O)(=O)(c1cc(C#N)ccc1)NC
• Canonical SMILES: N#Cc1cccc(c1)S(=O)(=O)NC
• InChI: InChI=1S/C8H8N2O2S/c1-10-13(11,12)8-4-2-3-7(5-8)6-9/h2-5,10H,1H3
• InChIKey: ZFSSELQTDZWFDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-cyano-N-methylbenzenesulfonamide
• Synonyms: 3-cyano-N-methylbenzenesulfonamide

Database IDs

• CAS Number: 56542-62-2
• MDL Number: MFCD09347282
• PubChem SID: 164312399
• PubChem CID: 17561991

CALCULATED PROPERTIES

• Acid pKa: 9.928457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6590345
• LogD (pH = 7.4): 0.6579111
• Log P: 0.65904886
• Molar Refractivity: 48.8342 cm^3
• Polarizability: 19.30621 Å^3
• Polar Surface Area: 69.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.056

Product Information

• Purity: 95%