5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one

C20H16F3NO4S — CID 118021402

IUPAC5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one
SMILESCn1cc(-c2cc(CS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)cc(F)c1=O
InChIInChI=1S/C20H16F3NO4S/c1-24-10-13(8-17(23)20(24)25)15-7-12(11-29(2,26)27)3-5-18(15)28-19-6-4-14(21)9-16(19)22/h3-10H,11H2,1-2H3
InChIKeyAQAIOYRSLPGDNC-UHFFFAOYSA-N
MW423.41 g/mol
LogP3.81
Rot. Bonds5

About 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one

5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one (PubChem CID 118021402) has the molecular formula C20H16F3NO4S and a molecular weight of 423.41 g/mol. Its IUPAC name is 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one
PubChem CID118021402
Molecular FormulaC20H16F3NO4S
Molecular Weight423.41 g/mol
Exact Mass423.08
IUPAC Name5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one
SMILESCn1cc(-c2cc(CS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)cc(F)c1=O
InChIInChI=1S/C20H16F3NO4S/c1-24-10-13(8-17(23)20(24)25)15-7-12(11-29(2,26)27)3-5-18(15)28-19-6-4-14(21)9-16(19)22/h3-10H,11H2,1-2H3
InChIKeyAQAIOYRSLPGDNC-UHFFFAOYSA-N
XLogP3.81
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one?
The IUPAC name of 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one (CID 118021402) is 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one.
What is the SMILES notation for 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one?
The canonical SMILES for 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one is Cn1cc(-c2cc(CS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)cc(F)c1=O.
What is the InChIKey of 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one?
The InChIKey is AQAIOYRSLPGDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO4S/c1-24-10-13(8-17(23)20(24)25)15-7-12(11-29(2,26)27)3-5-18(15)28-19-6-4-14(21)9-16(19)22/h3-10H,11H2,1-2H3.
What are the key properties of 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one?
5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one has a molecular weight of 423.41 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one is sourced from PubChem (CID 118021402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).