2-bromo-N-(2,3-dimethylphenyl)benzene-1-sulfonamide

• ChemBase ID: 75554
• Molecular Formular: C14H14BrNO2S
• Molecular Mass: 340.23546
• Monoisotopic Mass: 338.99286169
• SMILES: S(=O)(=O)(c1ccccc1Br)Nc1c(c(ccc1)C)C
• Canonical SMILES: Cc1c(C)cccc1NS(=O)(=O)c1ccccc1Br
• InChI: InChI=1S/C14H14BrNO2S/c1-10-6-5-8-13(11(10)2)16-19(17,18)14-9-4-3-7-12(14)15/h3-9,16H,1-2H3
• InChIKey: LUAGXHKMNXFILL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2,3-dimethylphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-N-(2,3-dimethylphenyl)benzenesulfonamide
• Synonyms: 2-Bromo-N-(2,3-dimethylphenyl)benzenesulphonamide 98%; 2-Bromo-N-(2,3-dimethylphenyl)benzenesulfonamide

Database IDs

• CAS Number: 941294-37-7
• MDL Number: MFCD05617811
• PubChem SID: 162040472
• PubChem CID: 8190484

CALCULATED PROPERTIES

• Acid pKa: 7.323739
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2507806
• LogD (pH = 7.4): 3.9710262
• Log P: 4.2565064
• Molar Refractivity: 80.5954 cm^3
• Polarizability: 31.4869 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• 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%