ethyl 4-benzyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate

C21H23NO4S — CID 162412511

IUPACethyl 4-benzyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate
SMILESCCOC(=O)C1C=C(Cc2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H23NO4S/c1-3-26-21(23)20-14-18(13-17-7-5-4-6-8-17)15-22(20)27(24,25)19-11-9-16(2)10-12-19/h4-12,14,20H,3,13,15H2,1-2H3
InChIKeyMJNRKNFVAPVSSZ-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.10
Rot. Bonds6

About ethyl 4-benzyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate

ethyl 4-benzyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate (PubChem CID 162412511) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is ethyl 4-benzyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate
PubChem CID162412511
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Nameethyl 4-benzyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate
SMILESCCOC(=O)C1C=C(Cc2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H23NO4S/c1-3-26-21(23)20-14-18(13-17-7-5-4-6-8-17)15-22(20)27(24,25)19-11-9-16(2)10-12-19/h4-12,14,20H,3,13,15H2,1-2H3
InChIKeyMJNRKNFVAPVSSZ-UHFFFAOYSA-N
XLogP3.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-benzyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-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

ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
ethyl 2-(4-methylphenyl)sulfonyl-7-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 10917091
ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylate
CID 70017121
[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate
CID 11739039
ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10470830
diethyl 4-methylidene-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 15429885
ethyl (2R,3R)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 101376790
ethyl (3R,3aS,7aR)-7a-acetyl-5-benzyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-3-carboxylate
CID 138391907
benzyl (2S,3S,4S)-4-benzyl-3-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11363289
ethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate
CID 40836445
ethyl (2R,3R)-3-[(R)-hydroxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 11036160
2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine
CID 2844836

Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate?
The IUPAC name of ethyl 4-benzyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate (CID 162412511) is ethyl 4-benzyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-benzyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-benzyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate is CCOC(=O)C1C=C(Cc2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 4-benzyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate?
The InChIKey is MJNRKNFVAPVSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-3-26-21(23)20-14-18(13-17-7-5-4-6-8-17)15-22(20)27(24,25)19-11-9-16(2)10-12-19/h4-12,14,20H,3,13,15H2,1-2H3.
What are the key properties of ethyl 4-benzyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate?
ethyl 4-benzyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate has a molecular weight of 385.49 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 162412511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).