12-(benzenesulfonyl)-5-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C19H19NO5S — CID 6624705

IUPAC12-(benzenesulfonyl)-5-methoxy-9-methyl-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)c2ccccc2)C(=O)N1
InChIInChI=1S/C19H19NO5S/c1-19-11-15(14-9-8-12(24-2)10-16(14)25-19)17(18(21)20-19)26(22,23)13-6-4-3-5-7-13/h3-10,15,17H,11H2,1-2H3,(H,20,21)
InChIKeySRDDMIFDFYPODB-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.25
Rot. Bonds3

About 12-(benzenesulfonyl)-5-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

12-(benzenesulfonyl)-5-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 6624705) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is 12-(benzenesulfonyl)-5-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name12-(benzenesulfonyl)-5-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID6624705
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name12-(benzenesulfonyl)-5-methoxy-9-methyl-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)c2ccccc2)C(=O)N1
InChIInChI=1S/C19H19NO5S/c1-19-11-15(14-9-8-12(24-2)10-16(14)25-19)17(18(21)20-19)26(22,23)13-6-4-3-5-7-13/h3-10,15,17H,11H2,1-2H3,(H,20,21)
InChIKeySRDDMIFDFYPODB-UHFFFAOYSA-N
XLogP2.25
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-(benzenesulfonyl)-5-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of 12-(benzenesulfonyl)-5-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 6624705) is 12-(benzenesulfonyl)-5-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for 12-(benzenesulfonyl)-5-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for 12-(benzenesulfonyl)-5-methoxy-9-methyl-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)c2ccccc2)C(=O)N1.
What is the InChIKey of 12-(benzenesulfonyl)-5-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is SRDDMIFDFYPODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-19-11-15(14-9-8-12(24-2)10-16(14)25-19)17(18(21)20-19)26(22,23)13-6-4-3-5-7-13/h3-10,15,17H,11H2,1-2H3,(H,20,21).
What are the key properties of 12-(benzenesulfonyl)-5-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
12-(benzenesulfonyl)-5-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 373.43 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(benzenesulfonyl)-5-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 6624705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).