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

C21H19F2NO4S — CID 118020896

IUPAC5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2cc(CS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)cn(C)c1=O
InChIInChI=1S/C21H19F2NO4S/c1-13-8-15(11-24(2)21(13)25)17-9-14(12-29(3,26)27)4-6-19(17)28-20-7-5-16(22)10-18(20)23/h4-11H,12H2,1-3H3
InChIKeyAQIAUSFIHLCAAE-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.98
Rot. Bonds5

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

5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1,3-dimethylpyridin-2-one (PubChem CID 118020896) has the molecular formula C21H19F2NO4S and a molecular weight of 419.45 g/mol. Its IUPAC name is 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1,3-dimethylpyridin-2-one
PubChem CID118020896
Molecular FormulaC21H19F2NO4S
Molecular Weight419.45 g/mol
Exact Mass419.10
IUPAC Name5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2cc(CS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)cn(C)c1=O
InChIInChI=1S/C21H19F2NO4S/c1-13-8-15(11-24(2)21(13)25)17-9-14(12-29(3,26)27)4-6-19(17)28-20-7-5-16(22)10-18(20)23/h4-11H,12H2,1-3H3
InChIKeyAQIAUSFIHLCAAE-UHFFFAOYSA-N
XLogP3.98
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(2,4-difluorophenoxy)-5-(ethylsulfonyl)phenyl]-4-ethoxy-1-methylpyridin-2(1H)-one
CID 90027770
5-[2-(2,4-Difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-4-ethoxy-1-methylpyridin-2-one
CID 90028262
4-Ethylsulfonyl-12-fluoro-23-methyl-8,19-dioxa-23-azatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one
CID 118137762
4-Ethylsulfonyl-10,12-difluoro-23-methyl-8,19-dioxa-23-azatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one
CID 118138006
US10023592, Example 418
CID 118021286
US10023592, Example 437
CID 118021402
US10023592, Example 411
CID 118021528
US10023592, Example 335
CID 118021817
US10023592, Example 470
CID 118021857
US10023592, Example 121
CID 118021893
US10023592, Example 454
CID 118021960
US10023592, Example 292
CID 118022018

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1,3-dimethylpyridin-2-one (CID 118020896) is 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1,3-dimethylpyridin-2-one is Cc1cc(-c2cc(CS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)cn(C)c1=O.
What is the InChIKey of 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1,3-dimethylpyridin-2-one?
The InChIKey is AQIAUSFIHLCAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO4S/c1-13-8-15(11-24(2)21(13)25)17-9-14(12-29(3,26)27)4-6-19(17)28-20-7-5-16(22)10-18(20)23/h4-11H,12H2,1-3H3.
What are the key properties of 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1,3-dimethylpyridin-2-one?
5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1,3-dimethylpyridin-2-one has a molecular weight of 419.45 g/mol, XLogP of 3.98, 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]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 118020896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).