5-methoxy-9,10-dimethyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C21H23NO5S — CID 23602593

IUPAC5-methoxy-9,10-dimethyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1ccc2c(c1)OC1(C)CC2C(S(=O)(=O)c2ccc(C)cc2)C(=O)N1C
InChIInChI=1S/C21H23NO5S/c1-13-5-8-15(9-6-13)28(24,25)19-17-12-21(2,22(3)20(19)23)27-18-11-14(26-4)7-10-16(17)18/h5-11,17,19H,12H2,1-4H3
InChIKeyRWOIWVKYHNZQNL-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.90
Rot. Bonds3

About 5-methoxy-9,10-dimethyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

5-methoxy-9,10-dimethyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 23602593) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is 5-methoxy-9,10-dimethyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name5-methoxy-9,10-dimethyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID23602593
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name5-methoxy-9,10-dimethyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1ccc2c(c1)OC1(C)CC2C(S(=O)(=O)c2ccc(C)cc2)C(=O)N1C
InChIInChI=1S/C21H23NO5S/c1-13-5-8-15(9-6-13)28(24,25)19-17-12-21(2,22(3)20(19)23)27-18-11-14(26-4)7-10-16(17)18/h5-11,17,19H,12H2,1-4H3
InChIKeyRWOIWVKYHNZQNL-UHFFFAOYSA-N
XLogP2.90
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-methoxy-9,10-dimethyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-9,10-dimethyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of 5-methoxy-9,10-dimethyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 23602593) is 5-methoxy-9,10-dimethyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for 5-methoxy-9,10-dimethyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for 5-methoxy-9,10-dimethyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is COc1ccc2c(c1)OC1(C)CC2C(S(=O)(=O)c2ccc(C)cc2)C(=O)N1C.
What is the InChIKey of 5-methoxy-9,10-dimethyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is RWOIWVKYHNZQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-13-5-8-15(9-6-13)28(24,25)19-17-12-21(2,22(3)20(19)23)27-18-11-14(26-4)7-10-16(17)18/h5-11,17,19H,12H2,1-4H3.
What are the key properties of 5-methoxy-9,10-dimethyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
5-methoxy-9,10-dimethyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 401.48 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-9,10-dimethyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 23602593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).