(2S)-2-[(2-acetyl-5-methylphenyl)amino]-2-(2,6-dichlorophenyl)acetamide

• ChemBase ID: 4983
• Molecular Formular: C17H16Cl2N2O2
• Molecular Mass: 351.22714
• Monoisotopic Mass: 350.05888312
• SMILES: C(=O)([C@H](c1c(cccc1Cl)Cl)Nc1c(ccc(c1)C)C(=O)C)N
• Canonical SMILES: Cc1ccc(c(c1)N[C@@H](c1c(Cl)cccc1Cl)C(=O)N)C(=O)C
• InChI: InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1
• InChIKey: CJPLEFFCVDQQFZ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2-acetyl-5-methylphenyl)amino]-2-(2,6-dichlorophenyl)acetamide
• IUPAC Traditional name: (2S)-2-[(2-acetyl-5-methylphenyl)amino]-2-(2,6-dichlorophenyl)acetamide
• Synonyms: ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE

Database IDs

• PubChem SID: 160968415; 99443803
• PubChem CID: 449080

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.133016
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9826522
• LogD (pH = 7.4): 3.982645
• Log P: 3.9826522
• Molar Refractivity: 93.5701 cm^3
• Polarizability: 35.225945 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.99
• LOG S: -5.47
• Solubility (Water): 1.19e-03 g/l

DETAILS

DrugBank - DB07332

Drug information: experimental