5-bromo-2-ethoxy-N-methylbenzene-1-sulfonamide

• ChemBase ID: 270410
• Molecular Formular: C9H12BrNO3S
• Molecular Mass: 294.16548
• Monoisotopic Mass: 292.97212625
• SMILES: S(=O)(=O)(c1cc(ccc1OCC)Br)NC
• Canonical SMILES: CCOc1ccc(cc1S(=O)(=O)NC)Br
• InChI: InChI=1S/C9H12BrNO3S/c1-3-14-8-5-4-7(10)6-9(8)15(12,13)11-2/h4-6,11H,3H2,1-2H3
• InChIKey: XOHVKXBJITYZES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-ethoxy-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-bromo-2-ethoxy-N-methylbenzenesulfonamide
• Synonyms: 5-bromo-2-ethoxy-N-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11646539
• PubChem SID: 164326320
• PubChem CID: 8467981

CALCULATED PROPERTIES

• Acid pKa: 8.980761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7707148
• LogD (pH = 7.4): 1.7608844
• Log P: 1.770842
• Molar Refractivity: 61.9472 cm^3
• Polarizability: 24.752779 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 2.308

Product Information

• Purity: 95%