N-benzyl-2-bromobenzene-1-sulfonamide

• ChemBase ID: 90143
• Molecular Formular: C13H12BrNO2S
• Molecular Mass: 326.20888
• Monoisotopic Mass: 324.97721163
• SMILES: S(=O)(=O)(c1ccccc1Br)NCc1ccccc1
• Canonical SMILES: Brc1ccccc1S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C13H12BrNO2S/c14-12-8-4-5-9-13(12)18(16,17)15-10-11-6-2-1-3-7-11/h1-9,15H,10H2
• InChIKey: FPQGRYUENBBEOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-bromobenzene-1-sulfonamide
• IUPAC Traditional name: N-benzyl-2-bromobenzenesulfonamide
• Synonyms: N-Benzyl-2-bromobenzenesulfonamide; N-Benzyl-2-bromobenzenesulphonamide

Database IDs

• CAS Number: 321704-27-2
• MDL Number: MFCD02555935
• PubChem SID: 162076998
• PubChem CID: 7938012

CALCULATED PROPERTIES

• Acid pKa: 9.779066
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.296158
• LogD (pH = 7.4): 3.2945747
• Log P: 3.2961783
• Molar Refractivity: 75.348 cm^3
• Polarizability: 29.81102 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• 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%