N-[2-(3-bromophenyl)ethyl]-4-methylbenzene-1-sulfonamide

• ChemBase ID: 814459
• Molecular Formular: C15H16BrNO2S
• Molecular Mass: 354.26204
• Monoisotopic Mass: 353.00851176
• SMILES: c1(ccc(cc1)C)S(=O)(=O)NCCc1cc(ccc1)Br
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCc1cccc(c1)Br
• InChI: InChI=1S/C15H16BrNO2S/c1-12-5-7-15(8-6-12)20(18,19)17-10-9-13-3-2-4-14(16)11-13/h2-8,11,17H,9-10H2,1H3
• InChIKey: DZMWOUKWJUNQIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-bromophenyl)ethyl]-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-[2-(3-bromophenyl)ethyl]-4-methylbenzenesulfonamide
• Synonyms: N-(3-bromophenethyl)-4-methylbenzenesulfonamide

Database IDs

• CAS Number: 494833-87-3

CALCULATED PROPERTIES

• Acid pKa: 10.403021
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.098256
• LogD (pH = 7.4): 4.097879
• Log P: 4.098261
• Molar Refractivity: 85.1442 cm^3
• Polarizability: 33.386024 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%