A59

2-({4'-pentyl-3'-[(Z)-2-(pyridin-2-yl)ethenyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol

Created:2018-09-21
Last modified:  2019-02-27

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count0
Bond Count62
Aromatic Bond Count18
2D diagram of A59

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Chemical Component Summary

Name2-({4'-pentyl-3'-[(Z)-2-(pyridin-2-yl)ethenyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol
Systematic Name (OpenEye OEToolkits)2-[4-[4-pentyl-3-[(~{Z})-2-pyridin-2-ylethenyl]phenyl]phenyl]sulfonylethanol
FormulaC26 H29 N O3 S
Molecular Weight435.578
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c3c(S(CCO)(=O)=O)ccc(c2cc([C@H]=Cc1ccccn1)c(cc2)CCCCC)c3
SMILESCACTVS3.385CCCCCc1ccc(cc1C=Cc2ccccn2)c3ccc(cc3)[S](=O)(=O)CCO
SMILESOpenEye OEToolkits2.0.6CCCCCc1ccc(cc1C=Cc2ccccn2)c3ccc(cc3)S(=O)(=O)CCO
Canonical SMILESCACTVS3.385 CCCCCc1ccc(cc1\C=C/c2ccccn2)c3ccc(cc3)[S](=O)(=O)CCO
Canonical SMILESOpenEye OEToolkits2.0.6 CCCCCc1ccc(cc1/C=C\c2ccccn2)c3ccc(cc3)S(=O)(=O)CCO
InChIInChI1.03 InChI=1S/C26H29NO3S/c1-2-3-4-7-21-9-10-23(20-24(21)11-14-25-8-5-6-17-27-25)22-12-15-26(16-13-22)31(29,30)19-18-28/h5-6,8-17,20,28H,2-4,7,18-19H2,1H3/b14-11-
InChIKeyInChI1.03 CNGQPWUWCYALEW-KAMYIIQDSA-N

Related Resource References

Resource NameReference
PubChem 137333988