1-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone

C15H13F3N2O3S — CID 121320675

IUPAC1-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone
SMILESCCS(=O)(=O)c1cc(-c2cc(C(F)(F)F)ccn2)cnc1C(C)=O
InChIInChI=1S/C15H13F3N2O3S/c1-3-24(22,23)13-6-10(8-20-14(13)9(2)21)12-7-11(4-5-19-12)15(16,17)18/h4-8H,3H2,1-2H3
InChIKeyBJLFUVJAUMROND-UHFFFAOYSA-N
MW358.34 g/mol
LogP3.16
Rot. Bonds4

About 1-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone

1-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone (PubChem CID 121320675) has the molecular formula C15H13F3N2O3S and a molecular weight of 358.34 g/mol. Its IUPAC name is 1-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone
PubChem CID121320675
Molecular FormulaC15H13F3N2O3S
Molecular Weight358.34 g/mol
Exact Mass358.06
IUPAC Name1-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone
SMILESCCS(=O)(=O)c1cc(-c2cc(C(F)(F)F)ccn2)cnc1C(C)=O
InChIInChI=1S/C15H13F3N2O3S/c1-3-24(22,23)13-6-10(8-20-14(13)9(2)21)12-7-11(4-5-19-12)15(16,17)18/h4-8H,3H2,1-2H3
InChIKeyBJLFUVJAUMROND-UHFFFAOYSA-N
XLogP3.16
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone?
The IUPAC name of 1-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone (CID 121320675) is 1-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone?
The canonical SMILES for 1-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone is CCS(=O)(=O)c1cc(-c2cc(C(F)(F)F)ccn2)cnc1C(C)=O.
What is the InChIKey of 1-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone?
The InChIKey is BJLFUVJAUMROND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3S/c1-3-24(22,23)13-6-10(8-20-14(13)9(2)21)12-7-11(4-5-19-12)15(16,17)18/h4-8H,3H2,1-2H3.
What are the key properties of 1-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone?
1-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone has a molecular weight of 358.34 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone is sourced from PubChem (CID 121320675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).