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

C18H17NO4S — CID 18559676

IUPAC12-(benzenesulfonyl)-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCC12CC(c3ccccc3O1)C(S(=O)(=O)c1ccccc1)C(=O)N2
InChIInChI=1S/C18H17NO4S/c1-18-11-14(13-9-5-6-10-15(13)23-18)16(17(20)19-18)24(21,22)12-7-3-2-4-8-12/h2-10,14,16H,11H2,1H3,(H,19,20)
InChIKeyKJPVLUCHQLSDAT-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.24
Rot. Bonds2

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

12-(benzenesulfonyl)-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (PubChem CID 18559676) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is 12-(benzenesulfonyl)-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.

Molecular Properties

Compound Name12-(benzenesulfonyl)-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
PubChem CID18559676
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name12-(benzenesulfonyl)-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCC12CC(c3ccccc3O1)C(S(=O)(=O)c1ccccc1)C(=O)N2
InChIInChI=1S/C18H17NO4S/c1-18-11-14(13-9-5-6-10-15(13)23-18)16(17(20)19-18)24(21,22)12-7-3-2-4-8-12/h2-10,14,16H,11H2,1H3,(H,19,20)
InChIKeyKJPVLUCHQLSDAT-UHFFFAOYSA-N
XLogP2.24
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-(benzenesulfonyl)-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The IUPAC name of 12-(benzenesulfonyl)-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (CID 18559676) is 12-(benzenesulfonyl)-9-methyl-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-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The canonical SMILES for 12-(benzenesulfonyl)-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is CC12CC(c3ccccc3O1)C(S(=O)(=O)c1ccccc1)C(=O)N2.
What is the InChIKey of 12-(benzenesulfonyl)-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The InChIKey is KJPVLUCHQLSDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-18-11-14(13-9-5-6-10-15(13)23-18)16(17(20)19-18)24(21,22)12-7-3-2-4-8-12/h2-10,14,16H,11H2,1H3,(H,19,20).
What are the key properties of 12-(benzenesulfonyl)-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
12-(benzenesulfonyl)-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one has a molecular weight of 343.40 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(benzenesulfonyl)-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is sourced from PubChem (CID 18559676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).