pyridin-3-ylmethanesulfonamide

• ChemBase ID: 271554
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: S(=O)(=O)(Cc1cnccc1)N
• Canonical SMILES: NS(=O)(=O)Cc1cccnc1
• InChI: InChI=1S/C6H8N2O2S/c7-11(9,10)5-6-2-1-3-8-4-6/h1-4H,5H2,(H2,7,9,10)
• InChIKey: AMSCUQGYIGXFOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridin-3-ylmethanesulfonamide; (pyridin-3-yl)methanesulfonamide
• IUPAC Traditional name: pyridin-3-ylmethanesulfonamide
• Synonyms: pyridin-3-ylmethanesulfonamide

Database IDs

• CAS Number: 749806-66-4
• MDL Number: MFCD08436677
• PubChem SID: 164327464
• PubChem CID: 33695611

CALCULATED PROPERTIES

• Acid pKa: 10.679097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9449706
• LogD (pH = 7.4): -0.8774181
• Log P: -0.8762596
• Molar Refractivity: 40.6464 cm^3
• Polarizability: 16.627773 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): -1.223

Product Information

• Purity: 95%; 97%