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Substance Name: 1-Piperazineethanol, alpha-(4-(methylsulfonyl)phenyl)-4-phenyl-, 4-nitrobenzoate (ester), (Z)-2-butenedioate (1:1) (salt)
RN: 104058-17-5
InChIKey: UNAYDHIFJPEHQI-BFIADXHOSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C26-H27-N3-O6-S.C4-H4-O4.1/2H2-O

Molecular Weight

  • 1269.3186
 
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Names and Synonyms

Synonym

  • 1-(4-Methylsulfonylphenyl)-2-(4-phenylpiperazino)ethyl 4-nitrobenzoate maleate hemihydrate

Systematic Name

  • 1-Piperazineethanol, alpha-(4-(methylsulfonyl)phenyl)-4-phenyl-, 4-nitrobenzoate (ester), (Z)-2-butenedioate (1:1) (salt)

Registry Numbers

CAS Registry Number

  • 104058-17-5

System Generated Number

  • 0104058175

Molecular Formulas

Molecular Formula

  • C26-H27-N3-O6-S.C4-H4-O4.1/2H2-O

Molecular Formula Fragments

  • C26-H27-N3-O6-S
  • C4-H4-O4
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/2C26H27N3O6S.2C4H4O4.H2O/c2*1-36(33,34)24-13-9-20(10-14-24)25(35-26(30)21-7-11-23(12-8-21)29(31)32)19-27-15-17-28(18-16-27)22-5-3-2-4-6-22;2*5-3(6)1-2-4(7)8;/h2*2-14,25H,15-19H2,1H3;2*1-2H,(H,5,6)(H,7,8);1H2/b;;2*2-1-;

InChIKey

UNAYDHIFJPEHQI-BFIADXHOSA-N

Smiles

CS(=O)(=O)c1ccc(cc1)C(OC(=O)c2ccc(cc2)[N+](=O)[O-])CN3CCN(CC3)c4ccccc4.CS(=O)(=O)c1ccc(cc1)C(OC(=O)c2ccc(cc2)[N+](=O)[O-])CN3CCN(CC3)c4ccccc4.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O.O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 2500mg/kg (2500mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 50, Pg. 1498, 1985.