6-chloro-N-ethylpyridine-3-sulfonamide

• ChemBase ID: 260293
• Molecular Formular: C7H9ClN2O2S
• Molecular Mass: 220.67656
• Monoisotopic Mass: 220.00732622
• SMILES: S(=O)(=O)(c1cnc(cc1)Cl)NCC
• Canonical SMILES: CCNS(=O)(=O)c1ccc(nc1)Cl
• InChI: InChI=1S/C7H9ClN2O2S/c1-2-10-13(11,12)6-3-4-7(8)9-5-6/h3-5,10H,2H2,1H3
• InChIKey: DTQGXDPKOOIGBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-ethylpyridine-3-sulfonamide
• IUPAC Traditional name: 6-chloro-N-ethylpyridine-3-sulfonamide
• Synonyms: 6-chloro-N-ethylpyridine-3-sulfonamide

Database IDs

• MDL Number: MFCD03504889
• PubChem SID: 164316203
• PubChem CID: 4729849

CALCULATED PROPERTIES

• Acid pKa: 9.009307
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.76619095
• LogD (pH = 7.4): 0.75697744
• Log P: 0.76631004
• Molar Refractivity: 51.5704 cm^3
• Polarizability: 20.429205 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 1.771

Product Information

• Purity: 95%