3-methylpyridine-2-sulfonamide

• ChemBase ID: 796916
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: n1c(c(ccc1)C)S(=O)(=O)N
• Canonical SMILES: Cc1cccnc1S(=O)(=O)N
• InChI: InChI=1S/C6H8N2O2S/c1-5-3-2-4-8-6(5)11(7,9)10/h2-4H,1H3,(H2,7,9,10)
• InChIKey: ZOEZYLUVSDCJLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpyridine-2-sulfonamide
• IUPAC Traditional name: 3-methylpyridine-2-sulfonamide
• Synonyms: 3-Methylpyridine-2-sulfonaMide

Database IDs

• CAS Number: 65938-79-6

CALCULATED PROPERTIES

• Acid pKa: 9.155332
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46939796
• LogD (pH = 7.4): 0.46278968
• Log P: 0.46948308
• Molar Refractivity: 41.4137 cm^3
• Polarizability: 16.535275 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%