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2,6-dichloro-4-(2-piperazin-1-ylpyridin-4-yl)-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide

Created: 2009-09-03
Last modified:  2011-10-03

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count0
Bond Count59
Aromatic Bond Count17
2D diagram of 646
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Chemical Component Summary

Name2,6-dichloro-4-(2-piperazin-1-ylpyridin-4-yl)-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
Systematic Name (OpenEye OEToolkits)2,6-bis(chloranyl)-4-(2-piperazin-1-ylpyridin-4-yl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
FormulaC21 H24 Cl2 N6 O2 S
Molecular Weight495.425
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Clc3cc(c2ccnc(N1CCNCC1)c2)cc(Cl)c3S(=O)(=O)Nc4c(n(nc4C)C)C
SMILESCACTVS3.370Cn1nc(C)c(N[S](=O)(=O)c2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4)c1C
SMILESOpenEye OEToolkits1.7.2Cc1c(c(n(n1)C)C)NS(=O)(=O)c2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl
Canonical SMILESCACTVS3.370 Cn1nc(C)c(N[S](=O)(=O)c2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4)c1C
Canonical SMILESOpenEye OEToolkits1.7.2 Cc1c(c(n(n1)C)C)NS(=O)(=O)c2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl
InChIInChI1.03 InChI=1S/C21H24Cl2N6O2S/c1-13-20(14(2)28(3)26-13)27-32(30,31)21-17(22)10-16(11-18(21)23)15-4-5-25-19(12-15)29-8-6-24-7-9-29/h4-5,10-12,24,27H,6-9H2,1-3H3
InChIKeyInChI1.03 XMBSZPZJLPTFMV-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1230468
PubChem 44199337
ChEMBL CHEMBL1230468