3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-prop-2-enylpyridine

C18H17F5N2O3S — CID 122467187

IUPAC3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-prop-2-enylpyridine
SMILESC=CCc1cnc(-c2ccc(OCC(F)(F)C(F)(F)F)cn2)c(S(=O)(=O)CC)c1
InChIInChI=1S/C18H17F5N2O3S/c1-3-5-12-8-15(29(26,27)4-2)16(25-9-12)14-7-6-13(10-24-14)28-11-17(19,20)18(21,22)23/h3,6-10H,1,4-5,11H2,2H3
InChIKeyNAOIERJFNHSYJK-UHFFFAOYSA-N
MW436.40 g/mol
LogP4.24
Rot. Bonds8

About 3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-prop-2-enylpyridine

3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-prop-2-enylpyridine (PubChem CID 122467187) has the molecular formula C18H17F5N2O3S and a molecular weight of 436.40 g/mol. Its IUPAC name is 3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-prop-2-enylpyridine.

Molecular Properties

Compound Name3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-prop-2-enylpyridine
PubChem CID122467187
Molecular FormulaC18H17F5N2O3S
Molecular Weight436.40 g/mol
Exact Mass436.09
IUPAC Name3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-prop-2-enylpyridine
SMILESC=CCc1cnc(-c2ccc(OCC(F)(F)C(F)(F)F)cn2)c(S(=O)(=O)CC)c1
InChIInChI=1S/C18H17F5N2O3S/c1-3-5-12-8-15(29(26,27)4-2)16(25-9-12)14-7-6-13(10-24-14)28-11-17(19,20)18(21,22)23/h3,6-10H,1,4-5,11H2,2H3
InChIKeyNAOIERJFNHSYJK-UHFFFAOYSA-N
XLogP4.24
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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2-[(E)-2-[(3-methoxy-2-pyridinyl)sulfonyl]ethenyl]-3-(trifluoromethyl)pyridine
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2-[(E)-2-[(2-methoxy-3-pyridinyl)sulfonyl]ethenyl]-3-(trifluoromethyl)pyridine
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US20240400579, Example 238
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US20240400579, Example 247A
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US20240400579, Example 249
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US20240400579, Example 207A
CID 168907571

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-prop-2-enylpyridine?
The IUPAC name of 3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-prop-2-enylpyridine (CID 122467187) is 3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-prop-2-enylpyridine.
What is the SMILES notation for 3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-prop-2-enylpyridine?
The canonical SMILES for 3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-prop-2-enylpyridine is C=CCc1cnc(-c2ccc(OCC(F)(F)C(F)(F)F)cn2)c(S(=O)(=O)CC)c1.
What is the InChIKey of 3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-prop-2-enylpyridine?
The InChIKey is NAOIERJFNHSYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5N2O3S/c1-3-5-12-8-15(29(26,27)4-2)16(25-9-12)14-7-6-13(10-24-14)28-11-17(19,20)18(21,22)23/h3,6-10H,1,4-5,11H2,2H3.
What are the key properties of 3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-prop-2-enylpyridine?
3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-prop-2-enylpyridine has a molecular weight of 436.40 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-2-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-5-prop-2-enylpyridine is sourced from PubChem (CID 122467187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).