phenyl 3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate

C20H21NO5S — CID 57312214

IUPACphenyl 3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
SMILESCCC1CC(=O)N(S(=O)(=O)c2ccc(C)cc2)C1C(=O)Oc1ccccc1
InChIInChI=1S/C20H21NO5S/c1-3-15-13-18(22)21(27(24,25)17-11-9-14(2)10-12-17)19(15)20(23)26-16-7-5-4-6-8-16/h4-12,15,19H,3,13H2,1-2H3
InChIKeyOENFQSMSEZSCEM-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.92
Rot. Bonds5

About phenyl 3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate

phenyl 3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 57312214) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is phenyl 3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namephenyl 3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
PubChem CID57312214
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Namephenyl 3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
SMILESCCC1CC(=O)N(S(=O)(=O)c2ccc(C)cc2)C1C(=O)Oc1ccccc1
InChIInChI=1S/C20H21NO5S/c1-3-15-13-18(22)21(27(24,25)17-11-9-14(2)10-12-17)19(15)20(23)26-16-7-5-4-6-8-16/h4-12,15,19H,3,13H2,1-2H3
InChIKeyOENFQSMSEZSCEM-UHFFFAOYSA-N
XLogP2.92
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze phenyl 3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-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

(4R,5S)-4-benzyl-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 15463005
phenyl (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 8765157
4-(bromomethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one
CID 86016527
(4R)-1-(4-methylphenyl)sulfonyl-4-[(Z)-prop-1-enyl]azetidin-2-one
CID 154708498
[3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 134883970
phenyl 2-(4-methylphenyl)sulfonylacetate
CID 102223782
3-ethyl-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one
CID 19893286
(4-methylphenyl) 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 42997190
1-(4-methylphenyl)sulfonyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 132595782
5-ethyl-1-(4-methylphenyl)sulfonyl-3,3-diphenylpyrrolidin-2-one
CID 134958502
(5S,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-1-(4-methylphenyl)sulfonylpiperidin-2-one
CID 11145937
trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate
CID 101070997

Frequently Asked Questions

What is the IUPAC name of phenyl 3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of phenyl 3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate (CID 57312214) is phenyl 3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for phenyl 3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for phenyl 3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate is CCC1CC(=O)N(S(=O)(=O)c2ccc(C)cc2)C1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is OENFQSMSEZSCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-3-15-13-18(22)21(27(24,25)17-11-9-14(2)10-12-17)19(15)20(23)26-16-7-5-4-6-8-16/h4-12,15,19H,3,13H2,1-2H3.
What are the key properties of phenyl 3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate?
phenyl 3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 387.46 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-ethyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 57312214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).