N-(2-ethylphenyl)-2,5-dimethylbenzene-1-sulfonamide

• ChemBase ID: 299859
• Molecular Formular: C16H19NO2S
• Molecular Mass: 289.39256
• Monoisotopic Mass: 289.11364985
• SMILES: CCc1ccccc1NS(=O)(=O)c1cc(ccc1C)C
• Canonical SMILES: CCc1ccccc1NS(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C16H19NO2S/c1-4-14-7-5-6-8-15(14)17-20(18,19)16-11-12(2)9-10-13(16)3/h5-11,17H,4H2,1-3H3
• InChIKey: QNVCEQYZCUVUQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethylphenyl)-2,5-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: N-(2-ethylphenyl)-2,5-dimethylbenzenesulfonamide
• Synonyms: N-(2-Ethylphenyl)-2,5-dimethylbenzenesulfonamide

Database IDs

• PubChem SID: 180685390
• PubChem CID: 8188947

CALCULATED PROPERTIES

• Acid pKa: 7.9834013
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4444823
• LogD (pH = 7.4): 4.3577743
• Log P: 4.445744
• Molar Refractivity: 82.6148 cm^3
• Polarizability: 32.32205 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• 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%