N-ethyl-3-methylbenzene-1-sulfonamide

• ChemBase ID: 291802
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: O=S(=O)(c1cccc(C)c1)NCC
• Canonical SMILES: CCNS(=O)(=O)c1cccc(c1)C
• InChI: InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-6-4-5-8(2)7-9/h4-7,10H,3H2,1-2H3
• InChIKey: BRZYPWBFHXULOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-ethyl-3-methylbenzenesulfonamide
• Synonyms: N-Ethyl-3-methylbenzenesulfonamide

Database IDs

• CAS Number: 8047-99-2
• MDL Number: MFCD00152499
• PubChem SID: 180677333
• PubChem CID: 14389531

CALCULATED PROPERTIES

• Acid pKa: 10.226099
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6731747
• LogD (pH = 7.4): 1.6726083
• Log P: 1.673182
• Molar Refractivity: 52.9024 cm^3
• Polarizability: 21.051785 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%