6-[(E)-2-(2-methylsulfonylphenyl)ethenyl]diazinan-3-one

C13H16N2O3S — CID 70437439

IUPAC6-[(E)-2-(2-methylsulfonylphenyl)ethenyl]diazinan-3-one
SMILESCS(=O)(=O)c1ccccc1/C=C/C1CCC(=O)NN1
InChIInChI=1S/C13H16N2O3S/c1-19(17,18)12-5-3-2-4-10(12)6-7-11-8-9-13(16)15-14-11/h2-7,11,14H,8-9H2,1H3,(H,15,16)/b7-6+
InChIKeyGOGAHCQRUJCXGV-VOTSOKGWSA-N
MW280.35 g/mol
LogP0.89
Rot. Bonds3

About 6-[(E)-2-(2-methylsulfonylphenyl)ethenyl]diazinan-3-one

6-[(E)-2-(2-methylsulfonylphenyl)ethenyl]diazinan-3-one (PubChem CID 70437439) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 6-[(E)-2-(2-methylsulfonylphenyl)ethenyl]diazinan-3-one.

Molecular Properties

Compound Name6-[(E)-2-(2-methylsulfonylphenyl)ethenyl]diazinan-3-one
PubChem CID70437439
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name6-[(E)-2-(2-methylsulfonylphenyl)ethenyl]diazinan-3-one
SMILESCS(=O)(=O)c1ccccc1/C=C/C1CCC(=O)NN1
InChIInChI=1S/C13H16N2O3S/c1-19(17,18)12-5-3-2-4-10(12)6-7-11-8-9-13(16)15-14-11/h2-7,11,14H,8-9H2,1H3,(H,15,16)/b7-6+
InChIKeyGOGAHCQRUJCXGV-VOTSOKGWSA-N
XLogP0.89
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(2-methylsulfonylphenyl)ethenyl]diazinan-3-one?
The IUPAC name of 6-[(E)-2-(2-methylsulfonylphenyl)ethenyl]diazinan-3-one (CID 70437439) is 6-[(E)-2-(2-methylsulfonylphenyl)ethenyl]diazinan-3-one.
What is the SMILES notation for 6-[(E)-2-(2-methylsulfonylphenyl)ethenyl]diazinan-3-one?
The canonical SMILES for 6-[(E)-2-(2-methylsulfonylphenyl)ethenyl]diazinan-3-one is CS(=O)(=O)c1ccccc1/C=C/C1CCC(=O)NN1.
What is the InChIKey of 6-[(E)-2-(2-methylsulfonylphenyl)ethenyl]diazinan-3-one?
The InChIKey is GOGAHCQRUJCXGV-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-19(17,18)12-5-3-2-4-10(12)6-7-11-8-9-13(16)15-14-11/h2-7,11,14H,8-9H2,1H3,(H,15,16)/b7-6+.
What are the key properties of 6-[(E)-2-(2-methylsulfonylphenyl)ethenyl]diazinan-3-one?
6-[(E)-2-(2-methylsulfonylphenyl)ethenyl]diazinan-3-one has a molecular weight of 280.35 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-(2-methylsulfonylphenyl)ethenyl]diazinan-3-one is sourced from PubChem (CID 70437439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).