XMH

4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINECARBOXYLIC ACID ETHYL ESTER

Created:2001-07-25
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count1
Bond Count75
Aromatic Bond Count17
2D diagram of XMH

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Chemical Component Summary

Name4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINECARBOXYLIC ACID ETHYL ESTER
Systematic Name (OpenEye OEToolkits)ethyl (1S,2R,4S)-4-(6-chloronaphthalen-2-yl)sulfonyl-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine-2-carboxylate
FormulaC28 H33 Cl N4 O4 S
Molecular Weight557.104
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Clc2ccc1cc(ccc1c2)S(=O)(=O)N5CC(C(=O)OCC)N(CC4CCN(c3ccncc3)CC4)CC5
SMILESCACTVS3.341CCOC(=O)[CH]1CN(CCN1CC2CCN(CC2)c3ccncc3)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4
SMILESOpenEye OEToolkits1.5.0CCOC(=O)C1CN(CCN1CC2CCN(CC2)c3ccncc3)S(=O)(=O)c4ccc5cc(ccc5c4)Cl
Canonical SMILESCACTVS3.341 CCOC(=O)[C@H]1CN(CCN1CC2CCN(CC2)c3ccncc3)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4
Canonical SMILESOpenEye OEToolkits1.5.0 CCOC(=O)[C@H]1C[N@](CC[N@@]1CC2CCN(CC2)c3ccncc3)S(=O)(=O)c4ccc5cc(ccc5c4)Cl
InChIInChI1.03 InChI=1S/C28H33ClN4O4S/c1-2-37-28(34)27-20-33(38(35,36)26-6-4-22-17-24(29)5-3-23(22)18-26)16-15-32(27)19-21-9-13-31(14-10-21)25-7-11-30-12-8-25/h3-8,11-12,17-18,21,27H,2,9-10,13-16,19-20H2,1H3/t27-/m1/s1
InChIKeyInChI1.03 KTOZABIXRDAUJO-HHHXNRCGSA-N

Related Resource References

Resource NameReference
PubChem 446343