5-cyano-2-methylbenzene-1-sulfonamide

• ChemBase ID: 275159
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: S(=O)(=O)(c1c(ccc(C#N)c1)C)N
• Canonical SMILES: N#Cc1ccc(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C8H8N2O2S/c1-6-2-3-7(5-9)4-8(6)13(10,11)12/h2-4H,1H3,(H2,10,11,12)
• InChIKey: IAHUULOIHAFWOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyano-2-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-cyano-2-methylbenzenesulfonamide
• Synonyms: 5-cyano-2-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD16679496
• PubChem SID: 164331069
• PubChem CID: 54593546

CALCULATED PROPERTIES

• Acid pKa: 10.163685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.94878584
• LogD (pH = 7.4): 0.9481318
• Log P: 0.9487942
• Molar Refractivity: 48.9787 cm^3
• Polarizability: 19.233946 Å^3
• Polar Surface Area: 83.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 0.809

Product Information

• Purity: 95%