2-(1,3-dioxoisoindol-2-yl)ethyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

C21H19FN2O7S — CID 2394619

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIInChI=1S/C21H19FN2O7S/c22-18-6-5-14(32(28,29)23-7-10-30-11-8-23)13-17(18)21(27)31-12-9-24-19(25)15-3-1-2-4-16(15)20(24)26/h1-6,13H,7-12H2
InChIKeyPDUNDGYJGOEJHR-UHFFFAOYSA-N
MW462.46 g/mol
LogP1.30
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)ethyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

2-(1,3-dioxoisoindol-2-yl)ethyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 2394619) has the molecular formula C21H19FN2O7S and a molecular weight of 462.46 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID2394619
Molecular FormulaC21H19FN2O7S
Molecular Weight462.46 g/mol
Exact Mass462.09
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIInChI=1S/C21H19FN2O7S/c22-18-6-5-14(32(28,29)23-7-10-30-11-8-23)13-17(18)21(27)31-12-9-24-19(25)15-3-1-2-4-16(15)20(24)26/h1-6,13H,7-12H2
InChIKeyPDUNDGYJGOEJHR-UHFFFAOYSA-N
XLogP1.30
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2346486
[2-(Benzylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2363961
ethyl 2-[(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)methyl]benzenecarboxylate
CID 3732922
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2362535
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2478441
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 4207765
2-(2-Oxopyrrolidin-1-yl)ethyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 4645241
(1,3-Dioxoisoindol-2-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 4855721
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2485096
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 5166787
2-(1,3-Dioxoisoindolin-2-yl)ethyl benzoate
CID 711247
[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3279670

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (CID 2394619) is 2-(1,3-dioxoisoindol-2-yl)ethyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is O=C(OCCN1C(=O)c2ccccc2C1=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is PDUNDGYJGOEJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O7S/c22-18-6-5-14(32(28,29)23-7-10-30-11-8-23)13-17(18)21(27)31-12-9-24-19(25)15-3-1-2-4-16(15)20(24)26/h1-6,13H,7-12H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 462.46 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2394619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).