6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridin-2-one

C15H13F5N2O4S — CID 122467186

IUPAC6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridin-2-one
SMILESCCS(=O)(=O)c1cccnc1-c1ccc(OCC(F)(F)C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C15H13F5N2O4S/c1-2-27(24,25)11-4-3-7-21-12(11)9-5-6-10(13(23)22-9)26-8-14(16,17)15(18,19)20/h3-7H,2,8H2,1H3,(H,22,23)
InChIKeyUHGOZSMBSOAWQD-UHFFFAOYSA-N
MW412.34 g/mol
LogP2.81
Rot. Bonds6

About 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridin-2-one

6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridin-2-one (PubChem CID 122467186) has the molecular formula C15H13F5N2O4S and a molecular weight of 412.34 g/mol. Its IUPAC name is 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridin-2-one.

Molecular Properties

Compound Name6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridin-2-one
PubChem CID122467186
Molecular FormulaC15H13F5N2O4S
Molecular Weight412.34 g/mol
Exact Mass412.05
IUPAC Name6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridin-2-one
SMILESCCS(=O)(=O)c1cccnc1-c1ccc(OCC(F)(F)C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C15H13F5N2O4S/c1-2-27(24,25)11-4-3-7-21-12(11)9-5-6-10(13(23)22-9)26-8-14(16,17)15(18,19)20/h3-7H,2,8H2,1H3,(H,22,23)
InChIKeyUHGOZSMBSOAWQD-UHFFFAOYSA-N
XLogP2.81
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridin-2-one?
The IUPAC name of 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridin-2-one (CID 122467186) is 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridin-2-one.
What is the SMILES notation for 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridin-2-one?
The canonical SMILES for 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridin-2-one is CCS(=O)(=O)c1cccnc1-c1ccc(OCC(F)(F)C(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridin-2-one?
The InChIKey is UHGOZSMBSOAWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F5N2O4S/c1-2-27(24,25)11-4-3-7-21-12(11)9-5-6-10(13(23)22-9)26-8-14(16,17)15(18,19)20/h3-7H,2,8H2,1H3,(H,22,23).
What are the key properties of 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridin-2-one?
6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridin-2-one has a molecular weight of 412.34 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethylsulfonyl-2-pyridinyl)-3-(2,2,3,3,3-pentafluoropropoxy)-1H-pyridin-2-one is sourced from PubChem (CID 122467186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).