N-(5-bromopyridin-3-yl)propane-2-sulfonamide

• ChemBase ID: 796910
• Molecular Formular: C8H11BrN2O2S
• Molecular Mass: 279.15414
• Monoisotopic Mass: 277.9724606
• SMILES: CC(C)S(=O)(=O)Nc1cncc(c1)Br
• Canonical SMILES: Brc1cncc(c1)NS(=O)(=O)C(C)C
• InChI: InChI=1S/C8H11BrN2O2S/c1-6(2)14(12,13)11-8-3-7(9)4-10-5-8/h3-6,11H,1-2H3
• InChIKey: RMLUFKFISOBCRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromopyridin-3-yl)propane-2-sulfonamide
• IUPAC Traditional name: N-(5-bromopyridin-3-yl)propane-2-sulfonamide
• Synonyms: N-(5-BroMopyridin-3-yl)propane-2-sulfonaMide

Database IDs

• CAS Number: 1093819-33-0

CALCULATED PROPERTIES

• Acid pKa: 8.915813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.97503006
• LogD (pH = 7.4): 0.9636885
• Log P: 0.97522664
• Molar Refractivity: 57.6221 cm^3
• Polarizability: 23.219046 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%