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

C22H21NO5S — CID 118137879

IUPAC4-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
SMILESCCS(=O)(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1OCCc1ccccc1O2
InChIInChI=1S/C22H21NO5S/c1-3-29(25,26)16-8-9-20-17(12-16)18-14-23(2)22(24)13-21(18)27-11-10-15-6-4-5-7-19(15)28-20/h4-9,12-14H,3,10-11H2,1-2H3
InChIKeyPSZPPDUGQXQAJP-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.57
Rot. Bonds2

About 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

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 (PubChem CID 118137879) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID118137879
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name4-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
SMILESCCS(=O)(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1OCCc1ccccc1O2
InChIInChI=1S/C22H21NO5S/c1-3-29(25,26)16-8-9-20-17(12-16)18-14-23(2)22(24)13-21(18)27-11-10-15-6-4-5-7-19(15)28-20/h4-9,12-14H,3,10-11H2,1-2H3
InChIKeyPSZPPDUGQXQAJP-UHFFFAOYSA-N
XLogP3.57
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCS(=O)(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1OCCc1ccccc1O2.
What is the InChIKey of 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?
The InChIKey is PSZPPDUGQXQAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-3-29(25,26)16-8-9-20-17(12-16)18-14-23(2)22(24)13-21(18)27-11-10-15-6-4-5-7-19(15)28-20/h4-9,12-14H,3,10-11H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 411.48 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118137879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).