6-chloro-N-(2-methylbutan-2-yl)pyridine-3-sulfonamide

• ChemBase ID: 260265
• Molecular Formular: C10H15ClN2O2S
• Molecular Mass: 262.7563
• Monoisotopic Mass: 262.05427641
• SMILES: S(=O)(=O)(c1cnc(cc1)Cl)NC(CC)(C)C
• Canonical SMILES: CCC(NS(=O)(=O)c1ccc(nc1)Cl)(C)C
• InChI: InChI=1S/C10H15ClN2O2S/c1-4-10(2,3)13-16(14,15)8-5-6-9(11)12-7-8/h5-7,13H,4H2,1-3H3
• InChIKey: FJGHAIYJFJOTPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(2-methylbutan-2-yl)pyridine-3-sulfonamide
• IUPAC Traditional name: 6-chloro-N-(2-methylbutan-2-yl)pyridine-3-sulfonamide
• Synonyms: 6-chloro-N-(2-methylbutan-2-yl)pyridine-3-sulfonamide

Database IDs

• MDL Number: MFCD09809476
• PubChem SID: 164316175
• PubChem CID: 20119243

CALCULATED PROPERTIES

• Acid pKa: 8.989703
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9858595
• LogD (pH = 7.4): 1.9762267
• Log P: 1.9859841
• Molar Refractivity: 65.1514 cm^3
• Polarizability: 25.905487 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 3.008

Product Information

• Purity: 95%