5-bromo-N-methylpyridine-3-sulfonamide

• ChemBase ID: 290841
• Molecular Formular: C6H7BrN2O2S
• Molecular Mass: 251.10098
• Monoisotopic Mass: 249.94116047
• SMILES: O=S(=O)(c1cc(Br)cnc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cncc(c1)Br
• InChI: InChI=1S/C6H7BrN2O2S/c1-8-12(10,11)6-2-5(7)3-9-4-6/h2-4,8H,1H3
• InChIKey: SNFZSCOGEYEYJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-methylpyridine-3-sulfonamide
• IUPAC Traditional name: 5-bromo-N-methylpyridine-3-sulfonamide
• Synonyms: 5-Bromo-N-methylpyridine-3-sulfonamide

Database IDs

• CAS Number: 173999-19-4
• PubChem SID: 180676372
• PubChem CID: 46738979

CALCULATED PROPERTIES

• Acid pKa: 8.818019
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35384756
• LogD (pH = 7.4): 0.3396423
• Log P: 0.35403284
• Molar Refractivity: 48.5785 cm^3
• Polarizability: 19.596313 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%