6-chloro-N-(3-methylbutyl)pyridine-3-sulfonamide

• ChemBase ID: 260116
• Molecular Formular: C10H15ClN2O2S
• Molecular Mass: 262.7563
• Monoisotopic Mass: 262.05427641
• SMILES: S(=O)(=O)(c1cnc(cc1)Cl)NCCC(C)C
• Canonical SMILES: CC(CCNS(=O)(=O)c1ccc(nc1)Cl)C
• InChI: InChI=1S/C10H15ClN2O2S/c1-8(2)5-6-13-16(14,15)9-3-4-10(11)12-7-9/h3-4,7-8,13H,5-6H2,1-2H3
• InChIKey: IIRPHAKQDZKKFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(3-methylbutyl)pyridine-3-sulfonamide
• IUPAC Traditional name: 6-chloro-N-(3-methylbutyl)pyridine-3-sulfonamide
• Synonyms: 6-chloro-N-(3-methylbutyl)pyridine-3-sulfonamide

Database IDs

• MDL Number: MFCD09812569
• PubChem SID: 164316026
• PubChem CID: 20120755

CALCULATED PROPERTIES

• Acid pKa: 9.008412
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0203009
• LogD (pH = 7.4): 2.0110686
• Log P: 2.02042
• Molar Refractivity: 65.244 cm^3
• Polarizability: 25.905518 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 3.228

Product Information

• Purity: 95%