N-benzyl-2-bromo-N-ethylbenzene-1-sulfonamide

• ChemBase ID: 301468
• Molecular Formular: C15H16BrNO2S
• Molecular Mass: 354.26204
• Monoisotopic Mass: 353.00851176
• SMILES: CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1Br
• Canonical SMILES: CCN(S(=O)(=O)c1ccccc1Br)Cc1ccccc1
• InChI: InChI=1S/C15H16BrNO2S/c1-2-17(12-13-8-4-3-5-9-13)20(18,19)15-11-7-6-10-14(15)16/h3-11H,2,12H2,1H3
• InChIKey: ROZRKCRKCYTFCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-bromo-N-ethylbenzene-1-sulfonamide
• IUPAC Traditional name: N-benzyl-2-bromo-N-ethylbenzenesulfonamide
• Synonyms: N-Benzyl-2-bromo-N-ethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD22683132

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8766625
• LogD (pH = 7.4): 3.8766625
• Log P: 3.8766625
• Molar Refractivity: 84.9933 cm^3
• Polarizability: 33.46214 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

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%