1-[(11Z)-9-(methylsulfonylmethoxy)-6H-benzo[c][1]benzazocin-5-yl]ethanone

C19H19NO4S — CID 59772424

IUPAC1-[(11Z)-9-(methylsulfonylmethoxy)-6H-benzo[c][1]benzazocin-5-yl]ethanone
SMILESCC(=O)N1Cc2ccc(OCS(C)(=O)=O)cc2/C=C\c2ccccc21
InChIInChI=1S/C19H19NO4S/c1-14(21)20-12-17-9-10-18(24-13-25(2,22)23)11-16(17)8-7-15-5-3-4-6-19(15)20/h3-11H,12-13H2,1-2H3/b8-7-
InChIKeyUIVRERBBKSWQEM-FPLPWBNLSA-N
MW357.43 g/mol
LogP3.10
Rot. Bonds3

About 1-[(11Z)-9-(methylsulfonylmethoxy)-6H-benzo[c][1]benzazocin-5-yl]ethanone

1-[(11Z)-9-(methylsulfonylmethoxy)-6H-benzo[c][1]benzazocin-5-yl]ethanone (PubChem CID 59772424) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is 1-[(11Z)-9-(methylsulfonylmethoxy)-6H-benzo[c][1]benzazocin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(11Z)-9-(methylsulfonylmethoxy)-6H-benzo[c][1]benzazocin-5-yl]ethanone
PubChem CID59772424
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name1-[(11Z)-9-(methylsulfonylmethoxy)-6H-benzo[c][1]benzazocin-5-yl]ethanone
SMILESCC(=O)N1Cc2ccc(OCS(C)(=O)=O)cc2/C=C\c2ccccc21
InChIInChI=1S/C19H19NO4S/c1-14(21)20-12-17-9-10-18(24-13-25(2,22)23)11-16(17)8-7-15-5-3-4-6-19(15)20/h3-11H,12-13H2,1-2H3/b8-7-
InChIKeyUIVRERBBKSWQEM-FPLPWBNLSA-N
XLogP3.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(11Z)-9-(methylsulfonylmethoxy)-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The IUPAC name of 1-[(11Z)-9-(methylsulfonylmethoxy)-6H-benzo[c][1]benzazocin-5-yl]ethanone (CID 59772424) is 1-[(11Z)-9-(methylsulfonylmethoxy)-6H-benzo[c][1]benzazocin-5-yl]ethanone.
What is the SMILES notation for 1-[(11Z)-9-(methylsulfonylmethoxy)-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The canonical SMILES for 1-[(11Z)-9-(methylsulfonylmethoxy)-6H-benzo[c][1]benzazocin-5-yl]ethanone is CC(=O)N1Cc2ccc(OCS(C)(=O)=O)cc2/C=C\c2ccccc21.
What is the InChIKey of 1-[(11Z)-9-(methylsulfonylmethoxy)-6H-benzo[c][1]benzazocin-5-yl]ethanone?
The InChIKey is UIVRERBBKSWQEM-FPLPWBNLSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-14(21)20-12-17-9-10-18(24-13-25(2,22)23)11-16(17)8-7-15-5-3-4-6-19(15)20/h3-11H,12-13H2,1-2H3/b8-7-.
What are the key properties of 1-[(11Z)-9-(methylsulfonylmethoxy)-6H-benzo[c][1]benzazocin-5-yl]ethanone?
1-[(11Z)-9-(methylsulfonylmethoxy)-6H-benzo[c][1]benzazocin-5-yl]ethanone has a molecular weight of 357.43 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(11Z)-9-(methylsulfonylmethoxy)-6H-benzo[c][1]benzazocin-5-yl]ethanone is sourced from PubChem (CID 59772424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).