2-amino-5-bromo-N-methylpyridine-3-sulfonamide

• ChemBase ID: 273260
• Molecular Formular: C6H8BrN3O2S
• Molecular Mass: 266.11562
• Monoisotopic Mass: 264.95205951
• SMILES: S(=O)(=O)(c1c(ncc(c1)Br)N)NC
• Canonical SMILES: CNS(=O)(=O)c1cc(Br)cnc1N
• InChI: InChI=1S/C6H8BrN3O2S/c1-9-13(11,12)5-2-4(7)3-10-6(5)8/h2-3,9H,1H3,(H2,8,10)
• InChIKey: ZKDDKCHJDQDMIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-bromo-N-methylpyridine-3-sulfonamide
• IUPAC Traditional name: 2-amino-5-bromo-N-methylpyridine-3-sulfonamide
• Synonyms: 2-amino-5-bromo-N-methylpyridine-3-sulfonamide

Database IDs

• MDL Number: MFCD16688567
• PubChem SID: 164329170
• PubChem CID: 52335154

CALCULATED PROPERTIES

• Acid pKa: 9.156484
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.11945447
• LogD (pH = 7.4): 0.11288821
• Log P: 0.11956443
• Molar Refractivity: 53.5924 cm^3
• Polarizability: 20.777016 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -1.015

Product Information

• Purity: 95%