1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(4-fluorophenoxy)ethanone

C13H14FNO4S — CID 122273216

IUPAC1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(4-fluorophenoxy)ethanone
SMILESO=C(COc1ccc(F)cc1)N1CC2CC1CS2(=O)=O
InChIInChI=1S/C13H14FNO4S/c14-9-1-3-11(4-2-9)19-7-13(16)15-6-12-5-10(15)8-20(12,17)18/h1-4,10,12H,5-8H2
InChIKeyBJLHDJMOYSMQLT-UHFFFAOYSA-N
MW299.32 g/mol
LogP0.60
Rot. Bonds3

About 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(4-fluorophenoxy)ethanone

1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(4-fluorophenoxy)ethanone (PubChem CID 122273216) has the molecular formula C13H14FNO4S and a molecular weight of 299.32 g/mol. Its IUPAC name is 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(4-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(4-fluorophenoxy)ethanone
PubChem CID122273216
Molecular FormulaC13H14FNO4S
Molecular Weight299.32 g/mol
Exact Mass299.06
IUPAC Name1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(4-fluorophenoxy)ethanone
SMILESO=C(COc1ccc(F)cc1)N1CC2CC1CS2(=O)=O
InChIInChI=1S/C13H14FNO4S/c14-9-1-3-11(4-2-9)19-7-13(16)15-6-12-5-10(15)8-20(12,17)18/h1-4,10,12H,5-8H2
InChIKeyBJLHDJMOYSMQLT-UHFFFAOYSA-N
XLogP0.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(4-fluorophenoxy)ethanone with MolForge

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Related Compounds

(2S,4R)-1-[2-(4-fluorophenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63857293
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 119630849
1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-phenylethanone
CID 122273217
1-(2,5-dimethylmorpholin-4-yl)-2-(4-fluorophenoxy)ethanone
CID 110727667
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 769399
2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 829809
2-[1-[2-(4-fluorophenoxy)acetyl]piperidin-2-yl]acetic acid
CID 61009964
2-(4-fluorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66291676
2-(4-fluorophenoxy)-1-(4-hydroxy-1,2-oxazolidin-2-yl)ethanone
CID 112736705
2-(4-fluorophenoxy)-1-[(2S,4S)-4-phenoxy-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 110198473
2-(4-fluorophenoxy)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62371982

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(4-fluorophenoxy)ethanone?
The IUPAC name of 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(4-fluorophenoxy)ethanone (CID 122273216) is 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(4-fluorophenoxy)ethanone.
What is the SMILES notation for 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(4-fluorophenoxy)ethanone?
The canonical SMILES for 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(4-fluorophenoxy)ethanone is O=C(COc1ccc(F)cc1)N1CC2CC1CS2(=O)=O.
What is the InChIKey of 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(4-fluorophenoxy)ethanone?
The InChIKey is BJLHDJMOYSMQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4S/c14-9-1-3-11(4-2-9)19-7-13(16)15-6-12-5-10(15)8-20(12,17)18/h1-4,10,12H,5-8H2.
What are the key properties of 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(4-fluorophenoxy)ethanone?
1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(4-fluorophenoxy)ethanone has a molecular weight of 299.32 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-(4-fluorophenoxy)ethanone is sourced from PubChem (CID 122273216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).