8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene

C14H16FNO3S — CID 73168825

IUPAC8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
SMILESCOc1ccc(S(=O)(=O)N2C3C=CCC2CC3)cc1F
InChIInChI=1S/C14H16FNO3S/c1-19-14-8-7-12(9-13(14)15)20(17,18)16-10-3-2-4-11(16)6-5-10/h2-3,7-11H,4-6H2,1H3
InChIKeyFJUXTQGKWOEILL-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.32
Rot. Bonds3

About 8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene

8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 73168825) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is 8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID73168825
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
SMILESCOc1ccc(S(=O)(=O)N2C3C=CCC2CC3)cc1F
InChIInChI=1S/C14H16FNO3S/c1-19-14-8-7-12(9-13(14)15)20(17,18)16-10-3-2-4-11(16)6-5-10/h2-3,7-11H,4-6H2,1H3
InChIKeyFJUXTQGKWOEILL-UHFFFAOYSA-N
XLogP2.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 90627390
(1R,5R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 99883991
8-(4-ethylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 90627345
8-[4-(trifluoromethoxy)phenyl]sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 90627378
8-(3-fluoro-4-methoxyphenyl)sulfonyl-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
CID 121186745
3-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63780776
1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 110818979
(3S)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993531
1-(3-fluoro-4-methoxyphenyl)sulfonyl-2,2-dimethylpiperazine
CID 65463372
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-3-amine
CID 93217043
methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 43431558
1-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(4-fluorophenyl)sulfonylazetidine
CID 90593207

Frequently Asked Questions

What is the IUPAC name of 8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene (CID 73168825) is 8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene is COc1ccc(S(=O)(=O)N2C3C=CCC2CC3)cc1F.
What is the InChIKey of 8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is FJUXTQGKWOEILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3S/c1-19-14-8-7-12(9-13(14)15)20(17,18)16-10-3-2-4-11(16)6-5-10/h2-3,7-11H,4-6H2,1H3.
What are the key properties of 8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene?
8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 297.35 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 73168825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).