N-(2,4,6-trimethylphenyl)-2-({[(2,4,6-trimethylphenyl)carbamoyl]methyl}disulfanyl)acetamide

• ChemBase ID: 78719
• Molecular Formular: C22H28N2O2S2
• Molecular Mass: 416.59992
• Monoisotopic Mass: 416.15922015
• SMILES: N(c1c(cc(cc1C)C)C)C(=O)CSSCC(=O)Nc1c(cc(cc1C)C)C
• Canonical SMILES: O=C(Nc1c(C)cc(cc1C)C)CSSCC(=O)Nc1c(C)cc(cc1C)C
• InChI: InChI=1S/C22H28N2O2S2/c1-13-7-15(3)21(16(4)8-13)23-19(25)11-27-28-12-20(26)24-22-17(5)9-14(2)10-18(22)6/h7-10H,11-12H2,1-6H3,(H,23,25)(H,24,26)
• InChIKey: DFJFWMYMTWBKRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4,6-trimethylphenyl)-2-({[(2,4,6-trimethylphenyl)carbamoyl]methyl}disulfanyl)acetamide
• IUPAC Traditional name: N-(2,4,6-trimethylphenyl)-2-({[(2,4,6-trimethylphenyl)carbamoyl]methyl}disulfanyl)acetamide
• Synonyms: N1-mesityl-2-{[2-(mesitylamino)-2-oxoethyl]dithio}acetamide

Database IDs

• MDL Number: MFCD00828628
• PubChem SID: 162043482
• PubChem CID: 2774174

CALCULATED PROPERTIES

• Acid pKa: 14.028175
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.100409
• LogD (pH = 7.4): 6.100409
• Log P: 6.100409
• Molar Refractivity: 125.9514 cm^3
• Polarizability: 46.442932 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false