N-ethylpyridine-3-sulfonamide

• ChemBase ID: 91449
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: O=S(=O)(c1cccnc1)NCC
• Canonical SMILES: CCNS(=O)(=O)c1cccnc1
• InChI: InChI=1S/C7H10N2O2S/c1-2-9-12(10,11)7-4-3-5-8-6-7/h3-6,9H,2H2,1H3
• InChIKey: IWPLNORLLKQJBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethylpyridine-3-sulfonamide
• IUPAC Traditional name: N-ethylpyridine-3-sulfonamide
• Synonyms: 3-Ethylsulphamoylpyridine; N-Ethylpyridine-3-sulphonamide 96%; N-Ethylpyridine-3-sulfonamide

Database IDs

• CAS Number: 4810-40-6
• MDL Number: MFCD09027298
• PubChem SID: 162078148
• PubChem CID: 25307251

CALCULATED PROPERTIES

• Acid pKa: 9.4680605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.05796857
• LogD (pH = 7.4): -0.06118602
• Log P: -0.05791182
• Molar Refractivity: 45.7043 cm^3
• Polarizability: 18.426596 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-93°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%