N-(4-bromo-2-fluorophenyl)-2,5-dimethylbenzene-1-sulfonamide

• ChemBase ID: 299672
• Molecular Formular: C14H13BrFNO2S
• Molecular Mass: 358.2259232
• Monoisotopic Mass: 356.98343988
• SMILES: Cc1ccc(c(c1)S(=O)(=O)Nc1ccc(cc1F)Br)C
• Canonical SMILES: Brc1ccc(c(c1)F)NS(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C14H13BrFNO2S/c1-9-3-4-10(2)14(7-9)20(18,19)17-13-6-5-11(15)8-12(13)16/h3-8,17H,1-2H3
• InChIKey: FICCDICTXHYCCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-2-fluorophenyl)-2,5-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: N-(4-bromo-2-fluorophenyl)-2,5-dimethylbenzenesulfonamide
• Synonyms: N-(4-Bromo-2-fluorophenyl)-2,5-dimethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD05136272
• PubChem SID: 180685203
• PubChem CID: 8500763

CALCULATED PROPERTIES

• Acid pKa: 8.533135
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3988523
• LogD (pH = 7.4): 4.371997
• Log P: 4.3992085
• Molar Refractivity: 80.8118 cm^3
• Polarizability: 31.267555 Å^3
• Polar Surface Area: 46.17 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
• 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%