9M6

2-[4-[4-cyclopentyl-3-[(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 Count61
Chiral Atom Count2
Bond Count65
Aromatic Bond Count18
2D diagram of 9M6

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Chemical Component Summary

Name2-[4-[4-cyclopentyl-3-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
Systematic Name (OpenEye OEToolkits)2-[4-[4-cyclopentyl-3-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
FormulaC27 H29 N O3 S
Molecular Weight447.589
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385OCC[S](=O)(=O)c1ccc(cc1)c2ccc(C3CCCC3)c(c2)[CH]4C[CH]4c5ccccn5
SMILESOpenEye OEToolkits2.0.6c1ccnc(c1)C2CC2c3cc(ccc3C4CCCC4)c5ccc(cc5)S(=O)(=O)CCO
Canonical SMILESCACTVS3.385 OCC[S](=O)(=O)c1ccc(cc1)c2ccc(C3CCCC3)c(c2)[C@@H]4C[C@@H]4c5ccccn5
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccnc(c1)[C@H]2C[C@H]2c3cc(ccc3C4CCCC4)c5ccc(cc5)S(=O)(=O)CCO
InChIInChI1.03 InChI=1S/C27H29NO3S/c29-15-16-32(30,31)22-11-8-19(9-12-22)21-10-13-23(20-5-1-2-6-20)24(17-21)25-18-26(25)27-7-3-4-14-28-27/h3-4,7-14,17,20,25-26,29H,1-2,5-6,15-16,18H2/t25-,26-/m0/s1
InChIKeyInChI1.03 SQNBJZZENOHHKX-UIOOFZCWSA-N

Related Resource References

Resource NameReference
PubChem 137333946