6-chloro-N-(pentan-3-yl)pyridine-3-sulfonamide

• ChemBase ID: 260289
• Molecular Formular: C10H15ClN2O2S
• Molecular Mass: 262.7563
• Monoisotopic Mass: 262.05427641
• SMILES: S(=O)(=O)(c1cnc(cc1)Cl)NC(CC)CC
• Canonical SMILES: CCC(NS(=O)(=O)c1ccc(nc1)Cl)CC
• InChI: InChI=1S/C10H15ClN2O2S/c1-3-8(4-2)13-16(14,15)9-5-6-10(11)12-7-9/h5-8,13H,3-4H2,1-2H3
• InChIKey: SDHJRODYTSQGLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09815629
• PubChem SID: 164316199
• PubChem CID: 18069761

CALCULATED PROPERTIES

• Acid pKa: 8.99825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2278078
• LogD (pH = 7.4): 2.21836
• Log P: 2.2279298
• Molar Refractivity: 65.0372 cm^3
• Polarizability: 25.9055 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): 3.138

Product Information

• Purity: 95%