3-(benzenesulfonyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one;ethene

C19H17NO4S — CID 22567442

IUPAC3-(benzenesulfonyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one;ethene
SMILESC=C.O=C1COc2cccc3c2c(cn3S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H13NO4S.C2H4/c19-13-9-12-10-18(23(20,21)14-5-2-1-3-6-14)15-7-4-8-16(17(12)15)22-11-13;1-2/h1-8,10H,9,11H2;1-2H2
InChIKeyUIHKXDGDAFFBOC-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.18
Rot. Bonds2

About 3-(benzenesulfonyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one;ethene

3-(benzenesulfonyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one;ethene (PubChem CID 22567442) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one;ethene.

Molecular Properties

Compound Name3-(benzenesulfonyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one;ethene
PubChem CID22567442
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Name3-(benzenesulfonyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one;ethene
SMILESC=C.O=C1COc2cccc3c2c(cn3S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H13NO4S.C2H4/c19-13-9-12-10-18(23(20,21)14-5-2-1-3-6-14)15-7-4-8-16(17(12)15)22-11-13;1-2/h1-8,10H,9,11H2;1-2H2
InChIKeyUIHKXDGDAFFBOC-UHFFFAOYSA-N
XLogP3.18
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one;ethene?
The IUPAC name of 3-(benzenesulfonyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one;ethene (CID 22567442) is 3-(benzenesulfonyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one;ethene.
What is the SMILES notation for 3-(benzenesulfonyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one;ethene?
The canonical SMILES for 3-(benzenesulfonyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one;ethene is C=C.O=C1COc2cccc3c2c(cn3S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 3-(benzenesulfonyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one;ethene?
The InChIKey is UIHKXDGDAFFBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4S.C2H4/c19-13-9-12-10-18(23(20,21)14-5-2-1-3-6-14)15-7-4-8-16(17(12)15)22-11-13;1-2/h1-8,10H,9,11H2;1-2H2.
What are the key properties of 3-(benzenesulfonyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one;ethene?
3-(benzenesulfonyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one;ethene has a molecular weight of 355.42 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one;ethene is sourced from PubChem (CID 22567442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).