2,5-dimethyl-N-(2-phenylethyl)benzene-1-sulfonamide

• ChemBase ID: 299415
• Molecular Formular: C16H19NO2S
• Molecular Mass: 289.39256
• Monoisotopic Mass: 289.11364985
• SMILES: Cc1ccc(c(c1)S(=O)(=O)NCCc1ccccc1)C
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)NCCc1ccccc1)C
• InChI: InChI=1S/C16H19NO2S/c1-13-8-9-14(2)16(12-13)20(18,19)17-11-10-15-6-4-3-5-7-15/h3-9,12,17H,10-11H2,1-2H3
• InChIKey: NHKUGJDCGLEQCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-N-(2-phenylethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 2,5-dimethyl-N-(2-phenylethyl)benzenesulfonamide
• Synonyms: 2,5-Dimethyl-N-(2-phenylethyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD05100471
• PubChem SID: 180684946
• PubChem CID: 7510227

CALCULATED PROPERTIES

• Acid pKa: 10.418818
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.842925
• LogD (pH = 7.4): 3.8425615
• Log P: 3.8429298
• Molar Refractivity: 82.5626 cm^3
• Polarizability: 32.40618 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• 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%