[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

C22H27N3O8S — CID 4838800

IUPAC[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)C2CCCCC2C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H27N3O8S/c26-19(14-33-20(27)13-25-21(28)17-3-1-2-4-18(17)22(25)29)23-15-5-7-16(8-6-15)34(30,31)24-9-11-32-12-10-24/h5-8,17-18H,1-4,9-14H2,(H,23,26)
InChIKeyXOMLKXDKPUBGDI-UHFFFAOYSA-N
MW493.54 g/mol
LogP0.36
Rot. Bonds7

About [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (PubChem CID 4838800) has the molecular formula C22H27N3O8S and a molecular weight of 493.54 g/mol. Its IUPAC name is [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
PubChem CID4838800
Molecular FormulaC22H27N3O8S
Molecular Weight493.54 g/mol
Exact Mass493.15
IUPAC Name[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)C2CCCCC2C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H27N3O8S/c26-19(14-33-20(27)13-25-21(28)17-3-1-2-4-18(17)22(25)29)23-15-5-7-16(8-6-15)34(30,31)24-9-11-32-12-10-24/h5-8,17-18H,1-4,9-14H2,(H,23,26)
InChIKeyXOMLKXDKPUBGDI-UHFFFAOYSA-N
XLogP0.36
TPSA139.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate with MolForge

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Related Compounds

[2-Oxo-2-(4-sulfamoylanilino)ethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 4121579
[2-Oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2338124
[2-[4-(Diethylsulfamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2371101
2-(1,3-Dioxoisoindol-2-yl)ethyl 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 2571578
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-methyl-N-[4-(morpholin-4-ylsulfonyl)phenyl]butanamide
CID 2937874
[2-(Cyclohexanecarbonylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 4305442
[2-Oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 4306711
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 5095324
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 16196881
[2-[4-(Diethylsulfamoyl)anilino]-2-oxoethyl] 2-(cyclohexanecarbonylamino)acetate
CID 16274187
Ethyl 1-[2-[2-[(4-acetamidophenyl)sulfonyl-methylamino]acetyl]oxyacetyl]piperidine-4-carboxylate
CID 24816719
[2-(4-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2085638

Frequently Asked Questions

What is the IUPAC name of [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The IUPAC name of [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (CID 4838800) is [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.
What is the SMILES notation for [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The canonical SMILES for [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is O=C(COC(=O)CN1C(=O)C2CCCCC2C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The InChIKey is XOMLKXDKPUBGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O8S/c26-19(14-33-20(27)13-25-21(28)17-3-1-2-4-18(17)22(25)29)23-15-5-7-16(8-6-15)34(30,31)24-9-11-32-12-10-24/h5-8,17-18H,1-4,9-14H2,(H,23,26).
What are the key properties of [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate has a molecular weight of 493.54 g/mol, XLogP of 0.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is sourced from PubChem (CID 4838800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).