[2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

C23H23N3O9S — CID 2357921

IUPAC[2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCOc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)COC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H23N3O9S/c1-33-19-12-15(36(31,32)25-8-10-34-11-9-25)6-7-18(19)24-20(27)14-35-21(28)13-26-22(29)16-4-2-3-5-17(16)23(26)30/h2-7,12H,8-11,13-14H2,1H3,(H,24,27)
InChIKeyHBVRUCWKXAYKJE-UHFFFAOYSA-N
MW517.52 g/mol
LogP0.49
Rot. Bonds8

About [2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

[2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 2357921) has the molecular formula C23H23N3O9S and a molecular weight of 517.52 g/mol. Its IUPAC name is [2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID2357921
Molecular FormulaC23H23N3O9S
Molecular Weight517.52 g/mol
Exact Mass517.12
IUPAC Name[2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCOc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)COC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H23N3O9S/c1-33-19-12-15(36(31,32)25-8-10-34-11-9-25)6-7-18(19)24-20(27)14-35-21(28)13-26-22(29)16-4-2-3-5-17(16)23(26)30/h2-7,12H,8-11,13-14H2,1H3,(H,24,27)
InChIKeyHBVRUCWKXAYKJE-UHFFFAOYSA-N
XLogP0.49
TPSA148.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.52
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1-adamantyl)acetate
CID 5142851
[2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 23933211
[2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 24686157
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxy-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)benzamide
CID 4850522
[2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 98388003
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)acetamide
CID 2361261
[2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 23905521
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 51518190
[2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4193432
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2336998
(3R)-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-3-pyrazol-1-ylbutanamide
CID 51591703
2-(azepan-1-yl)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 4965549

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (CID 2357921) is [2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)COC(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is HBVRUCWKXAYKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O9S/c1-33-19-12-15(36(31,32)25-8-10-34-11-9-25)6-7-18(19)24-20(27)14-35-21(28)13-26-22(29)16-4-2-3-5-17(16)23(26)30/h2-7,12H,8-11,13-14H2,1H3,(H,24,27).
What are the key properties of [2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
[2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 517.52 g/mol, XLogP of 0.49, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 2357921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).