2-[(2,3-dichloro-6-nitrophenyl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide

• ChemBase ID: 78794
• Molecular Formular: C16H14Cl2N2O3S
• Molecular Mass: 385.26496
• Monoisotopic Mass: 384.01021868
• SMILES: [N+](=O)(c1ccc(c(c1SCC(=O)Nc1c(cccc1C)C)Cl)Cl)[O-]
• Canonical SMILES: O=C(Nc1c(C)cccc1C)CSc1c(Cl)c(Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C16H14Cl2N2O3S/c1-9-4-3-5-10(2)15(9)19-13(21)8-24-16-12(20(22)23)7-6-11(17)14(16)18/h3-7H,8H2,1-2H3,(H,19,21)
• InChIKey: LAKNXUSMTCXJGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,3-dichloro-6-nitrophenyl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
• IUPAC Traditional name: 2-[(2,3-dichloro-6-nitrophenyl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
• Synonyms: N1-(2,6-dimethylphenyl)-2-[(2,3-dichloro-6-nitrophenyl)thio]acetamide

Database IDs

• MDL Number: MFCD00116214
• PubChem SID: 162043557
• PubChem CID: 2774278

CALCULATED PROPERTIES

• Acid pKa: 13.912054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.377331
• LogD (pH = 7.4): 5.3773303
• Log P: 5.377331
• Molar Refractivity: 100.3431 cm^3
• Polarizability: 37.118233 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false