(2E)-2-[(4-methylsulfonylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

C15H17NO3S — CID 129408670

IUPAC(2E)-2-[(4-methylsulfonylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCS(=O)(=O)c1ccc(/C=C2\C(=O)C3CCN2CC3)cc1
InChIInChI=1S/C15H17NO3S/c1-20(18,19)13-4-2-11(3-5-13)10-14-15(17)12-6-8-16(14)9-7-12/h2-5,10,12H,6-9H2,1H3/b14-10+
InChIKeyMRYHZNWOODEMDR-GXDHUFHOSA-N
MW291.37 g/mol
LogP1.73
Rot. Bonds2

About (2E)-2-[(4-methylsulfonylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

(2E)-2-[(4-methylsulfonylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 129408670) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is (2E)-2-[(4-methylsulfonylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name(2E)-2-[(4-methylsulfonylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID129408670
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name(2E)-2-[(4-methylsulfonylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCS(=O)(=O)c1ccc(/C=C2\C(=O)C3CCN2CC3)cc1
InChIInChI=1S/C15H17NO3S/c1-20(18,19)13-4-2-11(3-5-13)10-14-15(17)12-6-8-16(14)9-7-12/h2-5,10,12H,6-9H2,1H3/b14-10+
InChIKeyMRYHZNWOODEMDR-GXDHUFHOSA-N
XLogP1.73
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-Fluorophenyl)sulfonylethyl]-1-azabicyclo[2.2.2]octan-3-one
CID 163657282
(2E)-2-[(4-methylsulfanylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 5702496
1-Azabicyclo[2.2.2]octan-3-one;4-methylbenzenesulfonic acid
CID 86202356
2-[2-(Benzenesulfonyl)ethyl]-1-azabicyclo[2.2.2]octan-3-one
CID 163675926
2-[(4-Methylsulfanylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 2732908
2-[(4-Methylsulfonylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-one
CID 86050928

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-methylsulfonylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of (2E)-2-[(4-methylsulfonylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (CID 129408670) is (2E)-2-[(4-methylsulfonylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for (2E)-2-[(4-methylsulfonylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for (2E)-2-[(4-methylsulfonylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is CS(=O)(=O)c1ccc(/C=C2\C(=O)C3CCN2CC3)cc1.
What is the InChIKey of (2E)-2-[(4-methylsulfonylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is MRYHZNWOODEMDR-GXDHUFHOSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-20(18,19)13-4-2-11(3-5-13)10-14-15(17)12-6-8-16(14)9-7-12/h2-5,10,12H,6-9H2,1H3/b14-10+.
What are the key properties of (2E)-2-[(4-methylsulfonylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
(2E)-2-[(4-methylsulfonylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 291.37 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-methylsulfonylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 129408670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).