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Substance Name: Benzoic acid, 2-((3-((trifluoromethyl)thio)phenyl)amino)-, 2-(4-(3-chlorophenyl)-1-piperazinyl)ethyl ester, dihydrochloride
RN: 69838-60-4
InChIKey: MPPPXMKIUFYQQG-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C26-H25-Cl-F3-N3-O2-S.2Cl-H

Molecular Weight

  • 608.9373
 
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Names and Synonyms

  • Benzoic acid, 2-((3-((trifluoromethyl)thio)phenyl)amino)-, 2-(4-(3-chlorophenyl)-1-piperazinyl)ethyl ester, dihydrochloride

Registry Numbers

CAS Registry Number

  • 69838-60-4

System Generated Number

  • 0069838604

Molecular Formulas

Molecular Formula

  • C26-H25-Cl-F3-N3-O2-S.2Cl-H

Molecular Formula Fragments

  • C26-H25-Cl-F3-N3-O2-S
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C26H25ClF3N3O2S.2ClH/c27-19-5-3-7-21(17-19)33-13-11-32(12-14-33)15-16-35-25(34)23-9-1-2-10-24(23)31-20-6-4-8-22(18-20)36-26(28,29)30;;/h1-10,17-18,31H,11-16H2;2*1H

InChIKey

MPPPXMKIUFYQQG-UHFFFAOYSA-N

Smiles

c1ccc(c(c1)C(=O)OCCN2CCN(CC2)c3cccc(c3)Cl)Nc4cccc(c4)SC(F)(F)F.Cl.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 4gm/kg (4000mg/kg)   Journal of Medicinal Chemistry. Vol. 22, Pg. 554, 1979.