pyridine-3-sulfonamide

• ChemBase ID: 253074
• Molecular Formular: C5H6N2O2S
• Molecular Mass: 158.17834
• Monoisotopic Mass: 158.01499844
• SMILES: S(=O)(=O)(c1cnccc1)N
• Canonical SMILES: NS(=O)(=O)c1cccnc1
• InChI: InChI=1S/C5H6N2O2S/c6-10(8,9)5-2-1-3-7-4-5/h1-4H,(H2,6,8,9)
• InChIKey: NKFLEFWUYAUDJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-3-sulfonamide
• IUPAC Traditional name: 3-sulfonamidopyridine
• Synonyms: pyridine-3-sulfonamide

Database IDs

• CAS Number: 2922-45-4
• MDL Number: MFCD08690712
• PubChem SID: 164308984
• PubChem CID: 232710

CALCULATED PROPERTIES

• Acid pKa: 9.519206
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6384484
• LogD (pH = 7.4): -0.64130783
• Log P: -0.63839585
• Molar Refractivity: 36.059 cm^3
• Polarizability: 14.774705 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): -0.295

Product Information

• Purity: 95%