ethyl 4-[(3R)-2,5-dioxo-3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylpyrrolidin-1-yl]benzoate

C21H21N3O7S2 — CID 40942774

IUPACethyl 4-[(3R)-2,5-dioxo-3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylpyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@@H](SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIInChI=1S/C21H21N3O7S2/c1-2-31-21(28)13-3-7-15(8-4-13)24-19(26)11-17(20(24)27)32-12-18(25)23-14-5-9-16(10-6-14)33(22,29)30/h3-10,17H,2,11-12H2,1H3,(H,23,25)(H2,22,29,30)/t17-/m1/s1
InChIKeyGJCMPSFDXTZWFO-QGZVFWFLSA-N
MW491.55 g/mol
LogP1.51
Rot. Bonds8

About ethyl 4-[(3R)-2,5-dioxo-3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylpyrrolidin-1-yl]benzoate

ethyl 4-[(3R)-2,5-dioxo-3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylpyrrolidin-1-yl]benzoate (PubChem CID 40942774) has the molecular formula C21H21N3O7S2 and a molecular weight of 491.55 g/mol. Its IUPAC name is ethyl 4-[(3R)-2,5-dioxo-3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylpyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3R)-2,5-dioxo-3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylpyrrolidin-1-yl]benzoate
PubChem CID40942774
Molecular FormulaC21H21N3O7S2
Molecular Weight491.55 g/mol
Exact Mass491.08
IUPAC Nameethyl 4-[(3R)-2,5-dioxo-3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylpyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@@H](SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIInChI=1S/C21H21N3O7S2/c1-2-31-21(28)13-3-7-15(8-4-13)24-19(26)11-17(20(24)27)32-12-18(25)23-14-5-9-16(10-6-14)33(22,29)30/h3-10,17H,2,11-12H2,1H3,(H,23,25)(H2,22,29,30)/t17-/m1/s1
InChIKeyGJCMPSFDXTZWFO-QGZVFWFLSA-N
XLogP1.51
TPSA152.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[(3R)-2,5-dioxo-3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylpyrrolidin-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[(3R)-3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 6975639
ethyl 4-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 18865204
N-(4-methylphenyl)-2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 2146860
ethyl 4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 5152610
ethyl 2-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 43860550
ethyl 4-[(3R)-2,5-dioxo-3-[(4-sulfamoylphenyl)methylamino]pyrrolidin-1-yl]benzoate
CID 2230774
N-(4-acetylphenyl)-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide
CID 8712800
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 1243819
ethyl 4-[3-[4-(benzenesulfonamido)phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23101041
ethyl 4-[(3S)-3-[(2S)-2-amino-3-ethoxy-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1300086
dimethyl 5-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,3-dicarboxylate
CID 4859519
methyl 4-[(3S)-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1109149

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R)-2,5-dioxo-3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylpyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[(3R)-2,5-dioxo-3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylpyrrolidin-1-yl]benzoate (CID 40942774) is ethyl 4-[(3R)-2,5-dioxo-3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylpyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(3R)-2,5-dioxo-3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylpyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(3R)-2,5-dioxo-3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylpyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C[C@@H](SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1.
What is the InChIKey of ethyl 4-[(3R)-2,5-dioxo-3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylpyrrolidin-1-yl]benzoate?
The InChIKey is GJCMPSFDXTZWFO-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21N3O7S2/c1-2-31-21(28)13-3-7-15(8-4-13)24-19(26)11-17(20(24)27)32-12-18(25)23-14-5-9-16(10-6-14)33(22,29)30/h3-10,17H,2,11-12H2,1H3,(H,23,25)(H2,22,29,30)/t17-/m1/s1.
What are the key properties of ethyl 4-[(3R)-2,5-dioxo-3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylpyrrolidin-1-yl]benzoate?
ethyl 4-[(3R)-2,5-dioxo-3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylpyrrolidin-1-yl]benzoate has a molecular weight of 491.55 g/mol, XLogP of 1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R)-2,5-dioxo-3-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 40942774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).