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

• ChemBase ID: 301658
• Molecular Formular: C14H14BrNO2S
• Molecular Mass: 340.23546
• Monoisotopic Mass: 338.99286169
• SMILES: Brc1cc(ccc1)S(=O)(=O)NC(C)c1ccccc1
• Canonical SMILES: Brc1cccc(c1)S(=O)(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C14H14BrNO2S/c1-11(12-6-3-2-4-7-12)16-19(17,18)14-9-5-8-13(15)10-14/h2-11,16H,1H3
• InChIKey: JBEUOBSZHIUORW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-(1-phenylethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N-(1-phenylethyl)benzenesulfonamide
• Synonyms: 3-Bromo-N-(1-phenylethyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD12515187

CALCULATED PROPERTIES

• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.49374
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7127144
• LogD (pH = 7.4): 3.7096665
• Log P: 3.7127535
• Molar Refractivity: 79.7668 cm^3
• Polarizability: 31.63028 Å^3

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%