4-bromo-N-[(4-methoxyphenyl)methyl]benzene-1-sulfonamide

• ChemBase ID: 90117
• Molecular Formular: C14H14BrNO3S
• Molecular Mass: 356.23486
• Monoisotopic Mass: 354.98777631
• SMILES: Brc1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C14H14BrNO3S/c1-19-13-6-2-11(3-7-13)10-16-20(17,18)14-8-4-12(15)5-9-14/h2-9,16H,10H2,1H3
• InChIKey: HKTIXZGUJGCYDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-[(4-methoxyphenyl)methyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
• Synonyms: 4-Bromo-N-(4-methoxybenzyl)benzenesulphonamide; 4-Bromo-N-(4-methoxybenzyl)benzenesulfonamide

Database IDs

• CAS Number: 329939-43-7
• PubChem SID: 162076972
• PubChem CID: 986643

CALCULATED PROPERTIES

• Acid pKa: 9.608561
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.138477
• LogD (pH = 7.4): 3.1361349
• Log P: 3.1385071
• Molar Refractivity: 81.8112 cm^3
• Polarizability: 32.360153 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%