[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

C25H25N3O7S — CID 16510745

IUPAC[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)cc2C1=O
InChIInChI=1S/C25H25N3O7S/c1-2-11-28-23(30)20-10-9-17(14-21(20)24(28)31)25(32)35-16-22(29)26-18-7-6-8-19(15-18)36(33,34)27-12-4-3-5-13-27/h2,6-10,14-15H,1,3-5,11-13,16H2,(H,26,29)
InChIKeyZEJXFDOLCADHSR-UHFFFAOYSA-N
MW511.56 g/mol
LogP2.44
Rot. Bonds8

About [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 16510745) has the molecular formula C25H25N3O7S and a molecular weight of 511.56 g/mol. Its IUPAC name is [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
PubChem CID16510745
Molecular FormulaC25H25N3O7S
Molecular Weight511.56 g/mol
Exact Mass511.14
IUPAC Name[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)cc2C1=O
InChIInChI=1S/C25H25N3O7S/c1-2-11-28-23(30)20-10-9-17(14-21(20)24(28)31)25(32)35-16-22(29)26-18-7-6-8-19(15-18)36(33,34)27-12-4-3-5-13-27/h2,6-10,14-15H,1,3-5,11-13,16H2,(H,26,29)
InChIKeyZEJXFDOLCADHSR-UHFFFAOYSA-N
XLogP2.44
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.56
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904990
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3,5-dichlorobenzoate
CID 16523259
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 29141768
[2-(3-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545175
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510628
[2-(2,6-diethylanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359875
[2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509221
4-(1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)butanamide
CID 31009302
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 16591807
[2-(3-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553567
[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510701

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 16510745) is [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)cc2C1=O.
What is the InChIKey of [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is ZEJXFDOLCADHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O7S/c1-2-11-28-23(30)20-10-9-17(14-21(20)24(28)31)25(32)35-16-22(29)26-18-7-6-8-19(15-18)36(33,34)27-12-4-3-5-13-27/h2,6-10,14-15H,1,3-5,11-13,16H2,(H,26,29).
What are the key properties of [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 511.56 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 16510745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).