N-ethyl-2,5-dimethyl-N-phenylbenzene-1-sulfonamide

• ChemBase ID: 299422
• Molecular Formular: C16H19NO2S
• Molecular Mass: 289.39256
• Monoisotopic Mass: 289.11364985
• SMILES: C(C)N(S(=O)(=O)c1c(ccc(c1)C)C)c1ccccc1
• Canonical SMILES: CCN(S(=O)(=O)c1cc(C)ccc1C)c1ccccc1
• InChI: InChI=1S/C16H19NO2S/c1-4-17(15-8-6-5-7-9-15)20(18,19)16-12-13(2)10-11-14(16)3/h5-12H,4H2,1-3H3
• InChIKey: GOPXURQSSAUQLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2,5-dimethyl-N-phenylbenzene-1-sulfonamide
• IUPAC Traditional name: N-ethyl-2,5-dimethyl-N-phenylbenzenesulfonamide
• Synonyms: N-Ethyl-2,5-dimethyl-N-phenylbenzenesulfonamide

Database IDs

• MDL Number: MFCD10168427
• PubChem SID: 180684953
• PubChem CID: 8481445

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.068238
• LogD (pH = 7.4): 4.068238
• Log P: 4.068238
• Molar Refractivity: 82.6179 cm^3
• Polarizability: 32.399307 Å^3
• Polar Surface Area: 37.38 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%