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

• ChemBase ID: 252572
• Molecular Formular: C8H11ClN2O2S
• Molecular Mass: 234.70314
• Monoisotopic Mass: 234.02297628
• SMILES: S(=O)(=O)(c1cnc(cc1)Cl)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1ccc(nc1)Cl)C
• InChI: InChI=1S/C8H11ClN2O2S/c1-6(2)11-14(12,13)7-3-4-8(9)10-5-7/h3-6,11H,1-2H3
• InChIKey: PKOPIXXVCHXJHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03504892
• PubChem SID: 164308482
• PubChem CID: 4729851

CALCULATED PROPERTIES

• Acid pKa: 8.999923
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1827633
• LogD (pH = 7.4): 1.1733514
• Log P: 1.182885
• Molar Refractivity: 55.9892 cm^3
• Polarizability: 22.251795 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.167

Product Information

• Purity: 95%