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

C24H24ClNO5S — CID 118137913

IUPAC12-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
SMILESCCS(=O)(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(Cl)ccc1O2
InChIInChI=1S/C24H24ClNO5S/c1-3-32(28,29)18-8-10-22-19(13-18)20-15-26(2)24(27)14-23(20)30-11-5-4-6-16-12-17(25)7-9-21(16)31-22/h7-10,12-15H,3-6,11H2,1-2H3
InChIKeyRTAFIPPKROYDAD-UHFFFAOYSA-N
MW473.98 g/mol
LogP5.01
Rot. Bonds2

About 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

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 (PubChem CID 118137913) has the molecular formula C24H24ClNO5S and a molecular weight of 473.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-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
PubChem CID118137913
Molecular FormulaC24H24ClNO5S
Molecular Weight473.98 g/mol
Exact Mass473.11
IUPAC Name12-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
SMILESCCS(=O)(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(Cl)ccc1O2
InChIInChI=1S/C24H24ClNO5S/c1-3-32(28,29)18-8-10-22-19(13-18)20-15-26(2)24(27)14-23(20)30-11-5-4-6-16-12-17(25)7-9-21(16)31-22/h7-10,12-15H,3-6,11H2,1-2H3
InChIKeyRTAFIPPKROYDAD-UHFFFAOYSA-N
XLogP5.01
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.98
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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 121
CID 118021893
US10023592, Example 457
CID 118021462
US10023592, Example 332
CID 118021691
US10023592, Example 272
CID 118022031
US10941160, Example 477
CID 118022360

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCS(=O)(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(Cl)ccc1O2.
What is the InChIKey of 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?
The InChIKey is RTAFIPPKROYDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO5S/c1-3-32(28,29)18-8-10-22-19(13-18)20-15-26(2)24(27)14-23(20)30-11-5-4-6-16-12-17(25)7-9-21(16)31-22/h7-10,12-15H,3-6,11H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 473.98 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118137913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).