4-(4-ethylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C17H17NO4S — CID 56797053

IUPAC4-(4-ethylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCS(=O)(=O)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIInChI=1S/C17H17NO4S/c1-2-23(21,22)13-7-5-12(6-8-13)18-16(19)14-10-3-4-11(9-10)15(14)17(18)20/h3-8,10-11,14-15H,2,9H2,1H3
InChIKeyUYEXIHQNFGHQDN-UHFFFAOYSA-N
MW331.39 g/mol
LogP1.79
Rot. Bonds3

About 4-(4-ethylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-(4-ethylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 56797053) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 4-(4-ethylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(4-ethylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID56797053
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name4-(4-ethylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCS(=O)(=O)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIInChI=1S/C17H17NO4S/c1-2-23(21,22)13-7-5-12(6-8-13)18-16(19)14-10-3-4-11(9-10)15(14)17(18)20/h3-8,10-11,14-15H,2,9H2,1H3
InChIKeyUYEXIHQNFGHQDN-UHFFFAOYSA-N
XLogP1.79
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-(4-ethylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 56797053) is 4-(4-ethylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-(4-ethylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-(4-ethylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCS(=O)(=O)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1.
What is the InChIKey of 4-(4-ethylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is UYEXIHQNFGHQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-2-23(21,22)13-7-5-12(6-8-13)18-16(19)14-10-3-4-11(9-10)15(14)17(18)20/h3-8,10-11,14-15H,2,9H2,1H3.
What are the key properties of 4-(4-ethylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(4-ethylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 331.39 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 56797053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).