12-methylsulfonylbenzo[c][1]benzazocine

C16H13NO2S — CID 69196627

IUPAC12-methylsulfonylbenzo[c][1]benzazocine
SMILESCS(=O)(=O)C1=Cc2ccccc2/C=N\c2ccccc21
InChIInChI=1S/C16H13NO2S/c1-20(18,19)16-10-12-6-2-3-7-13(12)11-17-15-9-5-4-8-14(15)16/h2-11H,1H3/b12-10?,13-11-,16-10?,16-14?,17-11-,17-15-
InChIKeyAQDNCCOJRHWQPQ-GTMLFVHHSA-N
MW283.35 g/mol
LogP3.29
Rot. Bonds1

About 12-methylsulfonylbenzo[c][1]benzazocine

12-methylsulfonylbenzo[c][1]benzazocine (PubChem CID 69196627) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 12-methylsulfonylbenzo[c][1]benzazocine.

Molecular Properties

Compound Name12-methylsulfonylbenzo[c][1]benzazocine
PubChem CID69196627
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name12-methylsulfonylbenzo[c][1]benzazocine
SMILESCS(=O)(=O)C1=Cc2ccccc2/C=N\c2ccccc21
InChIInChI=1S/C16H13NO2S/c1-20(18,19)16-10-12-6-2-3-7-13(12)11-17-15-9-5-4-8-14(15)16/h2-11H,1H3/b12-10?,13-11-,16-10?,16-14?,17-11-,17-15-
InChIKeyAQDNCCOJRHWQPQ-GTMLFVHHSA-N
XLogP3.29
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-methylsulfonylbenzo[c][1]benzazocine?
The IUPAC name of 12-methylsulfonylbenzo[c][1]benzazocine (CID 69196627) is 12-methylsulfonylbenzo[c][1]benzazocine.
What is the SMILES notation for 12-methylsulfonylbenzo[c][1]benzazocine?
The canonical SMILES for 12-methylsulfonylbenzo[c][1]benzazocine is CS(=O)(=O)C1=Cc2ccccc2/C=N\c2ccccc21.
What is the InChIKey of 12-methylsulfonylbenzo[c][1]benzazocine?
The InChIKey is AQDNCCOJRHWQPQ-GTMLFVHHSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-20(18,19)16-10-12-6-2-3-7-13(12)11-17-15-9-5-4-8-14(15)16/h2-11H,1H3/b12-10?,13-11-,16-10?,16-14?,17-11-,17-15-.
What are the key properties of 12-methylsulfonylbenzo[c][1]benzazocine?
12-methylsulfonylbenzo[c][1]benzazocine has a molecular weight of 283.35 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methylsulfonylbenzo[c][1]benzazocine is sourced from PubChem (CID 69196627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).