N-(2-ethylphenyl)-2-methylbenzene-1-sulfonamide

• ChemBase ID: 299660
• Molecular Formular: C15H17NO2S
• Molecular Mass: 275.36598
• Monoisotopic Mass: 275.09799979
• SMILES: CCc1ccccc1NS(=O)(=O)c1ccccc1C
• Canonical SMILES: CCc1ccccc1NS(=O)(=O)c1ccccc1C
• InChI: InChI=1S/C15H17NO2S/c1-3-13-9-5-6-10-14(13)16-19(17,18)15-11-7-4-8-12(15)2/h4-11,16H,3H2,1-2H3
• InChIKey: OXYAQLGCZXCBLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethylphenyl)-2-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-(2-ethylphenyl)-2-methylbenzenesulfonamide
• Synonyms: N-(2-Ethylphenyl)-2-methylbenzenesulfonamide

Database IDs

• MDL Number: MFCD21375253
• PubChem SID: 180685191
• PubChem CID: 63000179

CALCULATED PROPERTIES

• Acid pKa: 7.985243
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.931066
• LogD (pH = 7.4): 3.84468
• Log P: 3.9323225
• Molar Refractivity: 77.5736 cm^3
• Polarizability: 30.55716 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%