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

C24H23F2NO5S — CID 118138006

IUPAC4-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
SMILESCCS(=O)(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(F)cc(F)c1O2
InChIInChI=1S/C24H23F2NO5S/c1-3-33(29,30)17-7-8-21-18(12-17)19-14-27(2)23(28)13-22(19)31-9-5-4-6-15-10-16(25)11-20(26)24(15)32-21/h7-8,10-14H,3-6,9H2,1-2H3
InChIKeyAPDGRTPKZUWEKY-UHFFFAOYSA-N
MW475.51 g/mol
LogP4.63
Rot. Bonds2

About 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

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 (PubChem CID 118138006) has the molecular formula C24H23F2NO5S and a molecular weight of 475.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID118138006
Molecular FormulaC24H23F2NO5S
Molecular Weight475.51 g/mol
Exact Mass475.13
IUPAC Name4-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
SMILESCCS(=O)(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(F)cc(F)c1O2
InChIInChI=1S/C24H23F2NO5S/c1-3-33(29,30)17-7-8-21-18(12-17)19-14-27(2)23(28)13-22(19)31-9-5-4-6-15-10-16(25)11-20(26)24(15)32-21/h7-8,10-14H,3-6,9H2,1-2H3
InChIKeyAPDGRTPKZUWEKY-UHFFFAOYSA-N
XLogP4.63
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

12-Chloro-4-ethylsulfonyl-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 118137913
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-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
US10023592, Example 276
CID 118020896
US10023592, Example 328
CID 118021347
US10023592, Example 437
CID 118021402
US10023592, Example 335
CID 118021817
US10023592, Example 470
CID 118021857

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCS(=O)(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(F)cc(F)c1O2.
What is the InChIKey of 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?
The InChIKey is APDGRTPKZUWEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2NO5S/c1-3-33(29,30)17-7-8-21-18(12-17)19-14-27(2)23(28)13-22(19)31-9-5-4-6-15-10-16(25)11-20(26)24(15)32-21/h7-8,10-14H,3-6,9H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 475.51 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118138006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).