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

C23H23NO5S — CID 118137861

IUPAC4-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
SMILESCCS(=O)(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCc1ccccc1O2
InChIInChI=1S/C23H23NO5S/c1-3-30(26,27)17-10-11-21-18(13-17)19-15-24(2)23(25)14-22(19)28-12-6-8-16-7-4-5-9-20(16)29-21/h4-5,7,9-11,13-15H,3,6,8,12H2,1-2H3
InChIKeyAGVMOISFBMDLSM-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.96
Rot. Bonds2

About 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

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 (PubChem CID 118137861) has the molecular formula C23H23NO5S and a molecular weight of 425.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID118137861
Molecular FormulaC23H23NO5S
Molecular Weight425.51 g/mol
Exact Mass425.13
IUPAC Name4-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
SMILESCCS(=O)(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCc1ccccc1O2
InChIInChI=1S/C23H23NO5S/c1-3-30(26,27)17-10-11-21-18(13-17)19-15-24(2)23(25)14-22(19)28-12-6-8-16-7-4-5-9-20(16)29-21/h4-5,7,9-11,13-15H,3,6,8,12H2,1-2H3
InChIKeyAGVMOISFBMDLSM-UHFFFAOYSA-N
XLogP3.96
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCS(=O)(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCc1ccccc1O2.
What is the InChIKey of 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?
The InChIKey is AGVMOISFBMDLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5S/c1-3-30(26,27)17-10-11-21-18(13-17)19-15-24(2)23(25)14-22(19)28-12-6-8-16-7-4-5-9-20(16)29-21/h4-5,7,9-11,13-15H,3,6,8,12H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 425.51 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118137861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).