2-(2H5)phenyl(phenyl)methanesulfinylacetamide

• ChemBase ID: 174670
• Molecular Formular: C15H15NO2S
• Molecular Mass: 273.3501
• Monoisotopic Mass: 273.08234973
• SMILES: c1ccccc1C(S(=O)CC(=O)N)c1ccccc1
• Canonical SMILES: NC(=O)CS(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)
• InChIKey: YFGHCGITMMYXAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₅)phenyl(phenyl)methanesulfinylacetamide
• IUPAC Traditional name: 2-(^2H₅)phenyl(phenyl)methanesulfinylacetamide
• Synonyms: 2-[(Diphenylmethyl-d5)sulfinyl]acetamide; (±)-Modafinil-d5; 2-(Benzhydrylsulfinyl)acetamide-d5; CEP 1538-d5; CRC 40476-d5; CRL 40476-d5; DEP 1538-d5; Modaphonil-d5; Modiodal-d5; Provigil-d5; Modafinil-d5(Mixture of Diastereomers)

Database IDs

• CAS Number: 1133712-38-5
• PubChem SID: 164230580
• PubChem CID: 25230605

CALCULATED PROPERTIES

• Acid pKa: 8.8397665
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5326362
• LogD (pH = 7.4): 1.517359
• Log P: 1.5328344
• Molar Refractivity: 77.3886 cm^3
• Polarizability: 30.288073 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; DMF; Ethyl Acetate; Methanol
• Apperance: White Crystalline Solid
• Melting Point: 164-166°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M482502

Labelled Modafinil (M482502). Modafinil is an α-1-adrenergic agonist. Modafinil is a CNS stimulant; psychostimulant that displays neuroprotective and antiparkinsonian activity in a primate model of Parkinson's disease.This is a controlled substance (stimu

REFERENCES

• Saletu, B., et al.: Int. J. Clin. Pharmacol. Res., 9, 183 (1989)
• Chemelli, R.M., et al.: Cell, 98, 437 (1999)