9N0

2-[4-[3-~{tert}-butyl-5-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol

Created:2018-06-03
Last modified:  2019-02-27

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count2
Bond Count63
Aromatic Bond Count18
2D diagram of 9N0

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Chemical Component Summary

Name2-[4-[3-~{tert}-butyl-5-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
Systematic Name (OpenEye OEToolkits)2-[4-[3-~{tert}-butyl-5-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
FormulaC26 H29 N O3 S
Molecular Weight435.578
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC(C)(C)c1cc(cc(c1)c2ccc(cc2)[S](=O)(=O)CCO)[CH]3C[CH]3c4ccccn4
SMILESOpenEye OEToolkits2.0.6CC(C)(C)c1cc(cc(c1)C2CC2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO
Canonical SMILESCACTVS3.385 CC(C)(C)c1cc(cc(c1)c2ccc(cc2)[S](=O)(=O)CCO)[C@@H]3C[C@@H]3c4ccccn4
Canonical SMILESOpenEye OEToolkits2.0.6 CC(C)(C)c1cc(cc(c1)[C@@H]2C[C@@H]2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO
InChIInChI1.03 InChI=1S/C26H29NO3S/c1-26(2,3)21-15-19(18-7-9-22(10-8-18)31(29,30)13-12-28)14-20(16-21)23-17-24(23)25-6-4-5-11-27-25/h4-11,14-16,23-24,28H,12-13,17H2,1-3H3/t23-,24-/m0/s1
InChIKeyInChI1.03 KGSAEQLILKLRSG-ZEQRLZLVSA-N

Related Resource References

Resource NameReference
PubChem 137333943