N,3-dimethyl-4-[({2-[(trifluoromethyl)sulfanyl]ethyl}carbamoyl)amino]benzamide

• ChemBase ID: 861612
• Molecular Formular: C13H16F3N3O2S
• Molecular Mass: 335.3452496
• Monoisotopic Mass: 335.09153243
• SMILES: C(SCCNC(=O)Nc1c(cc(C(=O)NC)cc1)C)(F)(F)F
• Canonical SMILES: CNC(=O)c1ccc(c(c1)C)NC(=O)NCCSC(F)(F)F
• InChI: InChI=1S/C13H16F3N3O2S/c1-8-7-9(11(20)17-2)3-4-10(8)19-12(21)18-5-6-22-13(14,15)16/h3-4,7H,5-6H2,1-2H3,(H,17,20)(H2,18,19,21)
• InChIKey: KALJIJNDDQMTGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3-dimethyl-4-[({2-[(trifluoromethyl)sulfanyl]ethyl}carbamoyl)amino]benzamide
• IUPAC Traditional name: N,3-dimethyl-4-[({2-[(trifluoromethyl)sulfanyl]ethyl}carbamoyl)amino]benzamide
• Synonyms: N,3-dimethyl-4-{[({2-[(trifluoromethyl)thio]ethyl}amino)carbonyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.098284
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.8217025
• LogD (pH = 7.4): 2.8217018
• Log P: 2.8217027
• Molar Refractivity: 80.8632 cm^3
• Polarizability: 28.992935 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.31
• LOG S: -4.47
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6