benzyl 3-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate

C21H23NO4S — CID 135050062

IUPACbenzyl 3-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate
SMILESCCC1=CCN(S(=O)(=O)c2ccc(C)cc2)C1C(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO4S/c1-3-18-13-14-22(27(24,25)19-11-9-16(2)10-12-19)20(18)21(23)26-15-17-7-5-4-6-8-17/h4-13,20H,3,14-15H2,1-2H3
InChIKeyIWEPISFAGVXIFG-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.45
Rot. Bonds6

About benzyl 3-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate

benzyl 3-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate (PubChem CID 135050062) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is benzyl 3-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate
PubChem CID135050062
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Namebenzyl 3-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate
SMILESCCC1=CCN(S(=O)(=O)c2ccc(C)cc2)C1C(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO4S/c1-3-18-13-14-22(27(24,25)19-11-9-16(2)10-12-19)20(18)21(23)26-15-17-7-5-4-6-8-17/h4-13,20H,3,14-15H2,1-2H3
InChIKeyIWEPISFAGVXIFG-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl 3-ethyl-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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate?
The IUPAC name of benzyl 3-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate (CID 135050062) is benzyl 3-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate.
What is the SMILES notation for benzyl 3-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate?
The canonical SMILES for benzyl 3-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate is CCC1=CCN(S(=O)(=O)c2ccc(C)cc2)C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate?
The InChIKey is IWEPISFAGVXIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-3-18-13-14-22(27(24,25)19-11-9-16(2)10-12-19)20(18)21(23)26-15-17-7-5-4-6-8-17/h4-13,20H,3,14-15H2,1-2H3.
What are the key properties of benzyl 3-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate?
benzyl 3-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate has a molecular weight of 385.49 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 135050062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).