(1R,5S)-8-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane

C15H19NO3S — CID 95986010

IUPAC(1R,5S)-8-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane
SMILESCc1ccc(/C=C/S(=O)(=O)N2[C@@H]3CC[C@H]2COC3)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+/t14-,15+
InChIKeyCRUJKTBTTIKLNR-WNJITKBNSA-N
MW293.39 g/mol
LogP2.16
Rot. Bonds3

About (1R,5S)-8-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane

(1R,5S)-8-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane (PubChem CID 95986010) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is (1R,5S)-8-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-8-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane
PubChem CID95986010
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name(1R,5S)-8-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane
SMILESCc1ccc(/C=C/S(=O)(=O)N2[C@@H]3CC[C@H]2COC3)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+/t14-,15+
InChIKeyCRUJKTBTTIKLNR-WNJITKBNSA-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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Related Compounds

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CID 75407840
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3-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylazetidin-3-yl]imidazolidine-2,4-dione
CID 121159635
7,7-dimethyl-2-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-6,8-dioxa-2-azaspiro[3.5]nonane
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1-[(E)-2-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylethenyl]-4-methylbenzene
CID 14929190
3-methyl-5-[1-[2-(4-methylphenyl)ethenylsulfonyl]azetidin-3-yl]-1,2,4-oxadiazole
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(E)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-N-(oxan-4-yl)ethenesulfonamide
CID 90607235
3-methyl-5-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 90564387
4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-2-one
CID 47064565
2-[1-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperidin-4-yl]-5-propan-2-yl-1,3,4-oxadiazole
CID 121117192
1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidine
CID 90592460
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 76952496

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-8-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane (CID 95986010) is (1R,5S)-8-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-8-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-8-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane is Cc1ccc(/C=C/S(=O)(=O)N2[C@@H]3CC[C@H]2COC3)cc1.
What is the InChIKey of (1R,5S)-8-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane?
The InChIKey is CRUJKTBTTIKLNR-WNJITKBNSA-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+/t14-,15+.
What are the key properties of (1R,5S)-8-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane?
(1R,5S)-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 (1R,5S)-8-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-3-oxa-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 95986010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).