XMQ

2,6-dichloro-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide

Created: 2014-08-12
Last modified:  2014-12-03

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count0
Bond Count61
Aromatic Bond Count11
2D diagram of XMQ
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Chemical Component Summary

Name2,6-dichloro-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
Systematic Name (OpenEye OEToolkits)2,6-bis(chloranyl)-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
FormulaC20 H29 Cl2 N5 O2 S
Molecular Weight474.448
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Clc1cc(cc(Cl)c1S(=O)(=O)Nc2c(n(nc2C)C)C)CCCN3CCN(C)CC3
SMILESCACTVS3.385CN1CCN(CCCc2cc(Cl)c(c(Cl)c2)[S](=O)(=O)Nc3c(C)nn(C)c3C)CC1
SMILESOpenEye OEToolkits1.7.6Cc1c(c(n(n1)C)C)NS(=O)(=O)c2c(cc(cc2Cl)CCCN3CCN(CC3)C)Cl
Canonical SMILESCACTVS3.385 CN1CCN(CCCc2cc(Cl)c(c(Cl)c2)[S](=O)(=O)Nc3c(C)nn(C)c3C)CC1
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1c(c(n(n1)C)C)NS(=O)(=O)c2c(cc(cc2Cl)CCCN3CCN(CC3)C)Cl
InChIInChI1.03 InChI=1S/C20H29Cl2N5O2S/c1-14-19(15(2)26(4)23-14)24-30(28,29)20-17(21)12-16(13-18(20)22)6-5-7-27-10-8-25(3)9-11-27/h12-13,24H,5-11H2,1-4H3
InChIKeyInChI1.03 REQUPDWBGITKAD-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3357691
PubChem 58561326
ChEMBL CHEMBL3357691