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

C22H21F2NO5S — CID 90028262

IUPAC5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-4-ethoxy-1-methylpyridin-2-one
SMILESCCOc1cc(=O)n(C)cc1-c1cc(CS(C)(=O)=O)ccc1Oc1ccc(F)cc1F
InChIInChI=1S/C22H21F2NO5S/c1-4-29-21-11-22(26)25(2)12-17(21)16-9-14(13-31(3,27)28)5-7-19(16)30-20-8-6-15(23)10-18(20)24/h5-12H,4,13H2,1-3H3
InChIKeyHPRBEXIMLXMSQM-UHFFFAOYSA-N
MW449.48 g/mol
LogP4.07
Rot. Bonds7

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

5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-4-ethoxy-1-methylpyridin-2-one (PubChem CID 90028262) has the molecular formula C22H21F2NO5S and a molecular weight of 449.48 g/mol. Its IUPAC name is 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-4-ethoxy-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-4-ethoxy-1-methylpyridin-2-one
PubChem CID90028262
Molecular FormulaC22H21F2NO5S
Molecular Weight449.48 g/mol
Exact Mass449.11
IUPAC Name5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-4-ethoxy-1-methylpyridin-2-one
SMILESCCOc1cc(=O)n(C)cc1-c1cc(CS(C)(=O)=O)ccc1Oc1ccc(F)cc1F
InChIInChI=1S/C22H21F2NO5S/c1-4-29-21-11-22(26)25(2)12-17(21)16-9-14(13-31(3,27)28)5-7-19(16)30-20-8-6-15(23)10-18(20)24/h5-12H,4,13H2,1-3H3
InChIKeyHPRBEXIMLXMSQM-UHFFFAOYSA-N
XLogP4.07
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(2,4-difluorophenoxy)-5-(ethylsulfonyl)phenyl]-4-ethoxy-1-methylpyridin-2(1H)-one
CID 90027770
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-23-methyl-8,19-dioxa-23-azatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9,11,13,20-octaen-22-one
CID 118137780
4-Ethylsulfonyl-22-methyl-8,18-dioxa-22-azatetracyclo[17.4.0.02,7.09,14]tricosa-1(23),2(7),3,5,9,11,13,19-octaen-21-one
CID 118137861
4-Ethylsulfonyl-21-methyl-8,17-dioxa-21-azatetracyclo[16.4.0.02,7.09,14]docosa-1(22),2(7),3,5,9,11,13,18-octaen-20-one
CID 118137879
12-Chloro-23-methyl-4-(methylsulfonylmethyl)-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 118137892
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 276
CID 118020896
US10023592, Example 418
CID 118021286
US10023592, Example 437
CID 118021402
US10023592, Example 411
CID 118021528
US10023592, Example 335
CID 118021817

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-4-ethoxy-1-methylpyridin-2-one?
The IUPAC name of 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-4-ethoxy-1-methylpyridin-2-one (CID 90028262) is 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-4-ethoxy-1-methylpyridin-2-one.
What is the SMILES notation for 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-4-ethoxy-1-methylpyridin-2-one?
The canonical SMILES for 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-4-ethoxy-1-methylpyridin-2-one is CCOc1cc(=O)n(C)cc1-c1cc(CS(C)(=O)=O)ccc1Oc1ccc(F)cc1F.
What is the InChIKey of 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-4-ethoxy-1-methylpyridin-2-one?
The InChIKey is HPRBEXIMLXMSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO5S/c1-4-29-21-11-22(26)25(2)12-17(21)16-9-14(13-31(3,27)28)5-7-19(16)30-20-8-6-15(23)10-18(20)24/h5-12H,4,13H2,1-3H3.
What are the key properties of 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-4-ethoxy-1-methylpyridin-2-one?
5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-4-ethoxy-1-methylpyridin-2-one has a molecular weight of 449.48 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-4-ethoxy-1-methylpyridin-2-one is sourced from PubChem (CID 90028262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).