2-bromo-N-(2-phenylethyl)benzene-1-sulfonamide

• ChemBase ID: 75557
• Molecular Formular: C14H14BrNO2S
• Molecular Mass: 340.23546
• Monoisotopic Mass: 338.99286169
• SMILES: S(=O)(=O)(c1ccccc1Br)NCCc1ccccc1
• Canonical SMILES: Brc1ccccc1S(=O)(=O)NCCc1ccccc1
• InChI: InChI=1S/C14H14BrNO2S/c15-13-8-4-5-9-14(13)19(17,18)16-11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2
• InChIKey: AESWHHJFQKKGMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2-phenylethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-N-(2-phenylethyl)benzenesulfonamide
• Synonyms: N-Phenethyl 2-bromobenzenesulphonamide; 2-Bromo-N-(2-phenylethyl)benzenesulphonamide 97%

Database IDs

• CAS Number: 849141-69-1
• MDL Number: MFCD07710141
• PubChem SID: 162040475
• PubChem CID: 3740348

CALCULATED PROPERTIES

• Acid pKa: 9.148611
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5847533
• LogD (pH = 7.4): 3.5780427
• Log P: 3.5848396
• Molar Refractivity: 80.103 cm^3
• Polarizability: 31.637762 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant