XMI

4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE

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

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count1
Bond Count65
Aromatic Bond Count17
2D diagram of XMI

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Chemical Component Summary

Name4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE
Systematic Name (OpenEye OEToolkits)(4S)-4-(6-chloronaphthalen-2-yl)sulfonyl-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one
FormulaC25 H27 Cl N4 O3 S
Molecular Weight499.025
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Clc2ccc1cc(ccc1c2)S(=O)(=O)N3CC(=O)N(CC3)CC5CCN(c4ccncc4)CC5
SMILESCACTVS3.341Clc1ccc2cc(ccc2c1)[S](=O)(=O)N3CCN(CC4CCN(CC4)c5ccncc5)C(=O)C3
SMILESOpenEye OEToolkits1.5.0c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(C(=O)C3)CC4CCN(CC4)c5ccncc5
Canonical SMILESCACTVS3.341 Clc1ccc2cc(ccc2c1)[S](=O)(=O)N3CCN(CC4CCN(CC4)c5ccncc5)C(=O)C3
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@]3CCN(C(=O)C3)CC4CCN(CC4)c5ccncc5
InChIInChI1.03 InChI=1S/C25H27ClN4O3S/c26-22-3-1-21-16-24(4-2-20(21)15-22)34(32,33)30-14-13-29(25(31)18-30)17-19-7-11-28(12-8-19)23-5-9-27-10-6-23/h1-6,9-10,15-16,19H,7-8,11-14,17-18H2
InChIKeyInChI1.03 BKWIJYNQPXKNMH-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 446344