4-bromo-N-methyl-N-phenylbenzene-1-sulfonamide

• ChemBase ID: 299235
• Molecular Formular: C13H12BrNO2S
• Molecular Mass: 326.20888
• Monoisotopic Mass: 324.97721163
• SMILES: Brc1ccc(cc1)S(=O)(=O)N(c1ccccc1)C
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)N(c1ccccc1)C
• InChI: InChI=1S/C13H12BrNO2S/c1-15(12-5-3-2-4-6-12)18(16,17)13-9-7-11(14)8-10-13/h2-10H,1H3
• InChIKey: VAKOAGKCNQSYBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-methyl-N-phenylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-N-methyl-N-phenylbenzenesulfonamide
• Synonyms: 4-Bromo-N-methyl-N-phenylbenzenesulfonamide

Database IDs

• MDL Number: MFCD01215054
• PubChem SID: 180684766
• PubChem CID: 571525

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4533398
• LogD (pH = 7.4): 3.4533398
• Log P: 3.4533398
• Molar Refractivity: 75.4097 cm^3
• Polarizability: 29.801609 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• 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%