B8X

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

Created:2019-01-24
Last modified:  2019-02-27

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count2
Bond Count60
Aromatic Bond Count18
2D diagram of B8X

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Chemical Component Summary

Name2-[4-[4-propyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
Systematic Name (OpenEye OEToolkits)2-[4-[4-propyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
FormulaC25 H27 N O3 S
Molecular Weight421.552
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CCCc1ccc(cc1[CH]2C[CH]2c3ccccn3)c4ccc(cc4)[S](=O)(=O)CCO
SMILESOpenEye OEToolkits2.0.6CCCc1ccc(cc1C2CC2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO
Canonical SMILESCACTVS3.385 CCCc1ccc(cc1[C@H]2C[C@H]2c3ccccn3)c4ccc(cc4)[S](=O)(=O)CCO
Canonical SMILESOpenEye OEToolkits2.0.6 CCCc1ccc(cc1[C@H]2C[C@H]2c3ccccn3)c4ccc(cc4)S(=O)(=O)CCO
InChIInChI1.03 InChI=1S/C25H27NO3S/c1-2-5-19-7-8-20(18-9-11-21(12-10-18)30(28,29)15-14-27)16-22(19)23-17-24(23)25-6-3-4-13-26-25/h3-4,6-13,16,23-24,27H,2,5,14-15,17H2,1H3/t23-,24-/m1/s1
InChIKeyInChI1.03 OOMBYXBTLUCTCM-DNQXCXABSA-N

Related Resource References

Resource NameReference
PubChem 137333994