2-(2H5)phenyl(phenyl)methanesulfonylacetamide

• ChemBase ID: 174681
• Molecular Formular: C15H15NO3S
• Molecular Mass: 289.3495
• Monoisotopic Mass: 289.07726435
• SMILES: c1ccccc1C(S(=O)(=O)CC(=O)N)c1ccccc1
• Canonical SMILES: NC(=O)CS(=O)(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H15NO3S/c16-14(17)11-20(18,19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)
• InChIKey: ZESNOWZYHYRSRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₅)phenyl(phenyl)methanesulfonylacetamide
• IUPAC Traditional name: 2-(^2H₅)phenyl(phenyl)methanesulfonylacetamide
• Synonyms: 2-[(Diphenylmethyl)sulfonyl]acetamide-d5; 2-(Benzhydrylsulfonyl)acetamide-d5; CRL 41056-d5; Modafinil-d5 Sulfone

Database IDs

• CAS Number: 1329496-95-8
• PubChem SID: 164230591
• PubChem CID: 71750754

CALCULATED PROPERTIES

• Acid pKa: 8.5816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6393691
• LogD (pH = 7.4): 1.6120809
• Log P: 1.6397283
• Molar Refractivity: 76.9202 cm^3
• Polarizability: 30.843384 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 196-198°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M482522

A labelled metabolite of Modafinil (M482500), a central nervous system vigilance promoting agent, which possesses neuroprotective properties.

REFERENCES

• Wong, Y., et al.: J. Clin. Pharmacol., 39, 281 (1999)
• Robertson, P., et al.: Drug Metab. Dispos., 28, 664 (1999)
• Roth, T., et al.: Clin. Ther., 28, 689 (1999)