N-(2,4-dimethylphenyl)-2-({[(2,4-dimethylphenyl)carbamoyl]methyl}disulfanyl)acetamide

• ChemBase ID: 78721
• Molecular Formular: C20H24N2O2S2
• Molecular Mass: 388.54676
• Monoisotopic Mass: 388.12792002
• SMILES: N(c1c(cc(cc1)C)C)C(=O)CSSCC(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CSSCC(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C20H24N2O2S2/c1-13-5-7-17(15(3)9-13)21-19(23)11-25-26-12-20(24)22-18-8-6-14(2)10-16(18)4/h5-10H,11-12H2,1-4H3,(H,21,23)(H,22,24)
• InChIKey: JDPZICUMCFKEAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethylphenyl)-2-({[(2,4-dimethylphenyl)carbamoyl]methyl}disulfanyl)acetamide
• IUPAC Traditional name: N-(2,4-dimethylphenyl)-2-({[(2,4-dimethylphenyl)carbamoyl]methyl}disulfanyl)acetamide
• Synonyms: 2-{[2-(2,4-dimethylanilino)-2-oxoethyl]dithio}-N-(2,4-dimethylphenyl)acetamide

Database IDs

• MDL Number: MFCD01312096
• PubChem SID: 162043484
• PubChem CID: 2774179

CALCULATED PROPERTIES

• Acid pKa: 13.833307
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.0735664
• LogD (pH = 7.4): 5.073566
• Log P: 5.0735664
• Molar Refractivity: 115.869 cm^3
• Polarizability: 42.91207 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false