861

3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate

Created: 2012-07-19
Last modified:  2012-07-19

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Chemical Details

Formal Charge0
Atom Count67
Chiral Atom Count1
Bond Count69
Aromatic Bond Count12
2D diagram of 861
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Chemical Component Summary

Name3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate
Systematic Name (OpenEye OEToolkits)3-(3,4,5-trimethoxyphenyl)propyl (2S)-1-(phenylmethyl)sulfonylpiperidine-2-carboxylate
FormulaC25 H33 N O7 S
Molecular Weight491.597
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(N2C(C(=O)OCCCc1cc(OC)c(OC)c(OC)c1)CCCC2)Cc3ccccc3
SMILESCACTVS3.370COc1cc(CCCOC(=O)[CH]2CCCCN2[S](=O)(=O)Cc3ccccc3)cc(OC)c1OC
SMILESOpenEye OEToolkits1.7.6COc1cc(cc(c1OC)OC)CCCOC(=O)C2CCCCN2S(=O)(=O)Cc3ccccc3
Canonical SMILESCACTVS3.370 COc1cc(CCCOC(=O)[C@@H]2CCCCN2[S](=O)(=O)Cc3ccccc3)cc(OC)c1OC
Canonical SMILESOpenEye OEToolkits1.7.6 COc1cc(cc(c1OC)OC)CCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc3ccccc3
InChIInChI1.03 InChI=1S/C25H33NO7S/c1-30-22-16-20(17-23(31-2)24(22)32-3)12-9-15-33-25(27)21-13-7-8-14-26(21)34(28,29)18-19-10-5-4-6-11-19/h4-6,10-11,16-17,21H,7-9,12-15,18H2,1-3H3/t21-/m0/s1
InChIKeyInChI1.03 WUVVOAPMLQTLBJ-NRFANRHFSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL109278
PubChem 44338501
ChEMBL CHEMBL109278