12-(benzenesulfonyl)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

C19H19NO4S — CID 18559677

IUPAC12-(benzenesulfonyl)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCN1C(=O)C(S(=O)(=O)c2ccccc2)C2CC1(C)Oc1ccccc12
InChIInChI=1S/C19H19NO4S/c1-19-12-15(14-10-6-7-11-16(14)24-19)17(18(21)20(19)2)25(22,23)13-8-4-3-5-9-13/h3-11,15,17H,12H2,1-2H3
InChIKeyCTUJVZXTUXJREL-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.58
Rot. Bonds2

About 12-(benzenesulfonyl)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

12-(benzenesulfonyl)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (PubChem CID 18559677) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is 12-(benzenesulfonyl)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.

Molecular Properties

Compound Name12-(benzenesulfonyl)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
PubChem CID18559677
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name12-(benzenesulfonyl)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCN1C(=O)C(S(=O)(=O)c2ccccc2)C2CC1(C)Oc1ccccc12
InChIInChI=1S/C19H19NO4S/c1-19-12-15(14-10-6-7-11-16(14)24-19)17(18(21)20(19)2)25(22,23)13-8-4-3-5-9-13/h3-11,15,17H,12H2,1-2H3
InChIKeyCTUJVZXTUXJREL-UHFFFAOYSA-N
XLogP2.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-(benzenesulfonyl)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The IUPAC name of 12-(benzenesulfonyl)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (CID 18559677) is 12-(benzenesulfonyl)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.
What is the SMILES notation for 12-(benzenesulfonyl)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The canonical SMILES for 12-(benzenesulfonyl)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is CN1C(=O)C(S(=O)(=O)c2ccccc2)C2CC1(C)Oc1ccccc12.
What is the InChIKey of 12-(benzenesulfonyl)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The InChIKey is CTUJVZXTUXJREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-19-12-15(14-10-6-7-11-16(14)24-19)17(18(21)20(19)2)25(22,23)13-8-4-3-5-9-13/h3-11,15,17H,12H2,1-2H3.
What are the key properties of 12-(benzenesulfonyl)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
12-(benzenesulfonyl)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one has a molecular weight of 357.43 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(benzenesulfonyl)-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is sourced from PubChem (CID 18559677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).