751

2-{4-[(4'-METHOXYBIPHENYL-3-YL)SULFONYL]PIPERAZIN-1-YL}-3-(4-METHOXYPHENYL)PYRAZINE

Created:2012-03-22
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count0
Bond Count69
Aromatic Bond Count24
2D diagram of 751

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Chemical Component Summary

Name2-{4-[(4'-METHOXYBIPHENYL-3-YL)SULFONYL]PIPERAZIN-1-YL}-3-(4-METHOXYPHENYL)PYRAZINE
Systematic Name (OpenEye OEToolkits)2-(4-methoxyphenyl)-3-[4-[3-(4-methoxyphenyl)phenyl]sulfonylpiperazin-1-yl]pyrazine
FormulaC28 H28 N4 O4 S
Molecular Weight516.611
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(c2cc(c1ccc(OC)cc1)ccc2)N5CCN(c3nccnc3c4ccc(OC)cc4)CC5
SMILESCACTVS3.385COc1ccc(cc1)c2cccc(c2)[S](=O)(=O)N3CCN(CC3)c4nccnc4c5ccc(OC)cc5
SMILESOpenEye OEToolkits1.9.2COc1ccc(cc1)c2cccc(c2)S(=O)(=O)N3CCN(CC3)c4c(nccn4)c5ccc(cc5)OC
Canonical SMILESCACTVS3.385 COc1ccc(cc1)c2cccc(c2)[S](=O)(=O)N3CCN(CC3)c4nccnc4c5ccc(OC)cc5
Canonical SMILESOpenEye OEToolkits1.9.2 COc1ccc(cc1)c2cccc(c2)S(=O)(=O)N3CCN(CC3)c4c(nccn4)c5ccc(cc5)OC
InChIInChI1.03 InChI=1S/C28H28N4O4S/c1-35-24-10-6-21(7-11-24)23-4-3-5-26(20-23)37(33,34)32-18-16-31(17-19-32)28-27(29-14-15-30-28)22-8-12-25(36-2)13-9-22/h3-15,20H,16-19H2,1-2H3
InChIKeyInChI1.03 IQVDMFYVPSHFEP-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 56955953
ChEMBL CHEMBL2152124