2-(1,3-dioxoisoindol-2-yl)ethyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C21H19ClN2O7S — CID 3639253

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O7S/c22-13-5-7-15(8-6-13)32(29,30)24-12-14(25)11-18(24)21(28)31-10-9-23-19(26)16-3-1-2-4-17(16)20(23)27/h1-8,14,18,25H,9-12H2
InChIKeyCPHOVWSNRJFISA-UHFFFAOYSA-N
MW478.91 g/mol
LogP1.30
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)ethyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

2-(1,3-dioxoisoindol-2-yl)ethyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 3639253) has the molecular formula C21H19ClN2O7S and a molecular weight of 478.91 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID3639253
Molecular FormulaC21H19ClN2O7S
Molecular Weight478.91 g/mol
Exact Mass478.06
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O7S/c22-13-5-7-15(8-6-13)32(29,30)24-12-14(25)11-18(24)21(28)31-10-9-23-19(26)16-3-1-2-4-17(16)20(23)27/h1-8,14,18,25H,9-12H2
InChIKeyCPHOVWSNRJFISA-UHFFFAOYSA-N
XLogP1.30
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.91
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(1,3-dioxoisoindol-2-yl)ethyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate 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

(2R,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 11869799
[2-(3,4-difluorophenyl)-2-oxoethyl] (2S,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 7041899
ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10470830
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (2R,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 2481818
2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-1-propylsulfonylpyrrolidine-2-carboxylate
CID 27138899
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 3437214
3-(1,3-dioxoisoindol-2-yl)propyl 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55373236
[2-(2-chlorophenyl)-2-oxoethyl] (2R,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 40786871
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S,4R)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 41183841
2-(2-acetylphenoxy)ethyl 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 167767672
2-[3-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 90595027
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 4843809

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 3639253) is 2-(1,3-dioxoisoindol-2-yl)ethyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is O=C(OCCN1C(=O)c2ccccc2C1=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is CPHOVWSNRJFISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O7S/c22-13-5-7-15(8-6-13)32(29,30)24-12-14(25)11-18(24)21(28)31-10-9-23-19(26)16-3-1-2-4-17(16)20(23)27/h1-8,14,18,25H,9-12H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
2-(1,3-dioxoisoindol-2-yl)ethyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 478.91 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 3639253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).