8-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane

C15H19NO3S — CID 71795982

IUPAC8-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane
SMILESCc1ccc(/C=C/S(=O)(=O)N2C3CCC2COC3)cc1
InChIInChI=1S/C15H19NO3S/c1-12-2-4-13(5-3-12)8-9-20(17,18)16-14-6-7-15(16)11-19-10-14/h2-5,8-9,14-15H,6-7,10-11H2,1H3/b9-8+
InChIKeyCRUJKTBTTIKLNR-CMDGGOBGSA-N
MW293.39 g/mol
LogP2.16
Rot. Bonds3

About 8-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane

8-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane (PubChem CID 71795982) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 8-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane
PubChem CID71795982
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name8-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane
SMILESCc1ccc(/C=C/S(=O)(=O)N2C3CCC2COC3)cc1
InChIInChI=1S/C15H19NO3S/c1-12-2-4-13(5-3-12)8-9-20(17,18)16-14-6-7-15(16)11-19-10-14/h2-5,8-9,14-15H,6-7,10-11H2,1H3/b9-8+
InChIKeyCRUJKTBTTIKLNR-CMDGGOBGSA-N
XLogP2.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane (CID 71795982) is 8-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane is Cc1ccc(/C=C/S(=O)(=O)N2C3CCC2COC3)cc1.
What is the InChIKey of 8-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane?
The InChIKey is CRUJKTBTTIKLNR-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-12-2-4-13(5-3-12)8-9-20(17,18)16-14-6-7-15(16)11-19-10-14/h2-5,8-9,14-15H,6-7,10-11H2,1H3/b9-8+.
What are the key properties of 8-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane?
8-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane has a molecular weight of 293.39 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 71795982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).