2,4,6-trimethyl-N-(1-phenylethyl)benzene-1-sulfonamide

• ChemBase ID: 299188
• Molecular Formular: C17H21NO2S
• Molecular Mass: 303.41914
• Monoisotopic Mass: 303.12929992
• SMILES: Cc1c(c(cc(c1)C)C)S(=O)(=O)NC(C)c1ccccc1
• Canonical SMILES: Cc1cc(C)c(c(c1)C)S(=O)(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C17H21NO2S/c1-12-10-13(2)17(14(3)11-12)21(19,20)18-15(4)16-8-6-5-7-9-16/h5-11,15,18H,1-4H3
• InChIKey: NNZNKMDWSKHSEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trimethyl-N-(1-phenylethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 2,4,6-trimethyl-N-(1-phenylethyl)benzenesulfonamide
• Synonyms: 2,4,6-Trimethyl-N-(1-phenylethyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD01052854
• PubChem SID: 180684719
• PubChem CID: 3700148

CALCULATED PROPERTIES

• Acid pKa: 10.798691
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.484263
• LogD (pH = 7.4): 4.4841113
• Log P: 4.484265
• Molar Refractivity: 87.2676 cm^3
• Polarizability: 34.170906 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
• 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%