2,5-dimethyl-N-[(4-methylphenyl)methyl]benzene-1-sulfonamide

• ChemBase ID: 299886
• Molecular Formular: C16H19NO2S
• Molecular Mass: 289.39256
• Monoisotopic Mass: 289.11364985
• SMILES: Cc1ccc(cc1)CNS(=O)(=O)c1cc(ccc1C)C
• Canonical SMILES: Cc1ccc(cc1)CNS(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C16H19NO2S/c1-12-5-8-15(9-6-12)11-17-20(18,19)16-10-13(2)4-7-14(16)3/h4-10,17H,11H2,1-3H3
• InChIKey: JMNNEYIWMONNPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-N-[(4-methylphenyl)methyl]benzene-1-sulfonamide
• IUPAC Traditional name: 2,5-dimethyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
• Synonyms: 2,5-Dimethyl-N-(4-methylbenzyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD02556053
• PubChem SID: 180685417
• PubChem CID: 7777701

CALCULATED PROPERTIES

• Acid pKa: 10.652586
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.067687
• LogD (pH = 7.4): 4.067475
• Log P: 4.06769
• Molar Refractivity: 82.8488 cm^3
• Polarizability: 32.32589 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%