6-chloro-N,N-diethylpyridine-3-sulfonamide

• ChemBase ID: 232115
• Molecular Formular: C9H13ClN2O2S
• Molecular Mass: 248.72972
• Monoisotopic Mass: 248.03862635
• SMILES: S(=O)(=O)(c1cnc(cc1)Cl)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(nc1)Cl)CC
• InChI: InChI=1S/C9H13ClN2O2S/c1-3-12(4-2)15(13,14)8-5-6-9(10)11-7-8/h5-7H,3-4H2,1-2H3
• InChIKey: OHBWIMRJRWBVEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N,N-diethylpyridine-3-sulfonamide
• IUPAC Traditional name: 6-chloro-N,N-diethylpyridine-3-sulfonamide
• Synonyms: 6-Chloro-pyridine-3-sulfonic acid diethylamide

Database IDs

• CAS Number: 54864-87-8
• MDL Number: MFCD03504890
• PubChem SID: 164288025
• PubChem CID: 2433226

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.346794
• LogD (pH = 7.4): 1.346794
• Log P: 1.346794
• Molar Refractivity: 61.2157 cm^3
• Polarizability: 24.077312 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 1.79

Product Information

• Purity: 95%