1-[3-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)phenyl]ethanone

C15H17NO3S — CID 73168823

IUPAC1-[3-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)phenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2C3C=CCC2CC3)c1
InChIInChI=1S/C15H17NO3S/c1-11(17)12-4-2-7-15(10-12)20(18,19)16-13-5-3-6-14(16)9-8-13/h2-5,7,10,13-14H,6,8-9H2,1H3
InChIKeyDWBJABTZWQQJHY-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.37
Rot. Bonds3

About 1-[3-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)phenyl]ethanone

1-[3-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)phenyl]ethanone (PubChem CID 73168823) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 1-[3-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)phenyl]ethanone
PubChem CID73168823
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name1-[3-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)phenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2C3C=CCC2CC3)c1
InChIInChI=1S/C15H17NO3S/c1-11(17)12-4-2-7-15(10-12)20(18,19)16-13-5-3-6-14(16)9-8-13/h2-5,7,10,13-14H,6,8-9H2,1H3
InChIKeyDWBJABTZWQQJHY-UHFFFAOYSA-N
XLogP2.37
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.37
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

1-[3-[[(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]ethanone
CID 97415165
(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-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-ene
CID 90627390
1-[3-[4-(benzenesulfonyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 90589462
1-[3-(3-aminopyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 62067980
1-[3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 103535085
1-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 79028773
1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 103896772
1-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 66260795
1-[3-[(3S)-3-methylsulfonylpyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 97354833
1-[3-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 121178845

Frequently Asked Questions

What is the IUPAC name of 1-[3-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)phenyl]ethanone?
The IUPAC name of 1-[3-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)phenyl]ethanone (CID 73168823) is 1-[3-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)phenyl]ethanone?
The canonical SMILES for 1-[3-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)phenyl]ethanone is CC(=O)c1cccc(S(=O)(=O)N2C3C=CCC2CC3)c1.
What is the InChIKey of 1-[3-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)phenyl]ethanone?
The InChIKey is DWBJABTZWQQJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-11(17)12-4-2-7-15(10-12)20(18,19)16-13-5-3-6-14(16)9-8-13/h2-5,7,10,13-14H,6,8-9H2,1H3.
What are the key properties of 1-[3-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)phenyl]ethanone?
1-[3-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)phenyl]ethanone has a molecular weight of 291.37 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(8-azabicyclo[3.2.1]oct-2-en-8-ylsulfonyl)phenyl]ethanone is sourced from PubChem (CID 73168823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).