N-{4-[4-acetamido(2H4)benzenesulfinyl](2H4)phenyl}acetamide

• ChemBase ID: 166749
• Molecular Formular: C16H16N2O3S
• Molecular Mass: 316.37484
• Monoisotopic Mass: 316.08816338
• SMILES: c1cc(ccc1S(=O)c1ccc(cc1)NC(=O)C)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C16H16N2O3S/c1-11(19)17-13-3-7-15(8-4-13)22(21)16-9-5-14(6-10-16)18-12(2)20/h3-10H,1-2H3,(H,17,19)(H,18,20)
• InChIKey: HABWONZJSRPOIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[4-acetamido(^2H₄)benzenesulfinyl](^2H₄)phenyl}acetamide
• IUPAC Traditional name: N-{4-[4-acetamido(^2H₄)benzenesulfinyl](^2H₄)phenyl}acetamide
• Synonyms: N,N'-[Sulfinyldi(4,1-phenylene-2,3,5,6-d4)]bis-acetamide; 4,4'-Di-N-acetylamino-diphenylsulfoxide-d8

Database IDs

• CAS Number: 557794-36-2
• PubChem SID: 162260882
• PubChem CID: 10903443

CALCULATED PROPERTIES

• Acid pKa: 13.585674
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.263274
• LogD (pH = 7.4): 1.2632737
• Log P: 1.263274
• Molar Refractivity: 89.8398 cm^3
• Polarizability: 33.4871 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White to Tan Solid
• Melting Point: 291-294°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D308607

Isotopically labelled intermediate of Dapsone.