N-(2,2,2-trichloro-1-{[2-(ethylsulfanyl)pyrimidin-4-yl]oxy}ethyl)benzamide

• ChemBase ID: 80310
• Molecular Formular: C15H14Cl3N3O2S
• Molecular Mass: 406.71456
• Monoisotopic Mass: 404.98723074
• SMILES: n1c(nccc1OC(NC(=O)c1ccccc1)C(Cl)(Cl)Cl)SCC
• Canonical SMILES: CCSc1nccc(n1)OC(C(Cl)(Cl)Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C15H14Cl3N3O2S/c1-2-24-14-19-9-8-11(20-14)23-13(15(16,17)18)21-12(22)10-6-4-3-5-7-10/h3-9,13H,2H2,1H3,(H,21,22)
• InChIKey: UAVJROBFENBLMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2,2-trichloro-1-{[2-(ethylsulfanyl)pyrimidin-4-yl]oxy}ethyl)benzamide
• IUPAC Traditional name: N-(2,2,2-trichloro-1-{[2-(ethylsulfanyl)pyrimidin-4-yl]oxy}ethyl)benzamide
• Synonyms: N1-(2,2,2-trichloro-1-{[2-(ethylsulphanyl)-4-pyrimidinyl]oxy}ethyl)benzamide

Database IDs

• MDL Number: MFCD00520081
• PubChem SID: 162067430
• PubChem CID: 2776002

CALCULATED PROPERTIES

• Acid pKa: 14.57747
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.82212
• LogD (pH = 7.4): 4.823607
• Log P: 4.823626
• Molar Refractivity: 99.7579 cm^3
• Polarizability: 37.741364 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true