N-(5-bromo-2-methoxyphenyl)ethane-1-sulfonamide

• ChemBase ID: 236778
• Molecular Formular: C9H12BrNO3S
• Molecular Mass: 294.16548
• Monoisotopic Mass: 292.97212625
• SMILES: S(=O)(=O)(Nc1cc(ccc1OC)Br)CC
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)CC)Br
• InChI: InChI=1S/C9H12BrNO3S/c1-3-15(12,13)11-8-6-7(10)4-5-9(8)14-2/h4-6,11H,3H2,1-2H3
• InChIKey: NEWGAOIIOOCGNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromo-2-methoxyphenyl)ethane-1-sulfonamide
• IUPAC Traditional name: N-(5-bromo-2-methoxyphenyl)ethanesulfonamide
• Synonyms: N-(5-bromo-2-methoxyphenyl)ethane-1-sulfonamide

Database IDs

• MDL Number: MFCD14649960
• PubChem SID: 164292688
• PubChem CID: 55139348

CALCULATED PROPERTIES

• Acid pKa: 7.7838364
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4644678
• LogD (pH = 7.4): 1.336256
• Log P: 1.4664636
• Molar Refractivity: 61.6996 cm^3
• Polarizability: 24.780684 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 2.542

Product Information

• Purity: 95%