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

C20H20ClNO4S — CID 51359109

IUPACethyl 1-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccc(Cl)cc2)C1c1ccc(C)cc1
InChIInChI=1S/C20H20ClNO4S/c1-3-26-20(23)18-12-13-22(19(18)15-6-4-14(2)5-7-15)27(24,25)17-10-8-16(21)9-11-17/h4-12,19H,3,13H2,1-2H3
InChIKeyHYOMYOKEHVTOLA-UHFFFAOYSA-N
MW405.90 g/mol
LogP3.88
Rot. Bonds5

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

ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-2,5-dihydropyrrole-3-carboxylate (PubChem CID 51359109) has the molecular formula C20H20ClNO4S and a molecular weight of 405.90 g/mol. Its IUPAC name is ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-2,5-dihydropyrrole-3-carboxylate
PubChem CID51359109
Molecular FormulaC20H20ClNO4S
Molecular Weight405.90 g/mol
Exact Mass405.08
IUPAC Nameethyl 1-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccc(Cl)cc2)C1c1ccc(C)cc1
InChIInChI=1S/C20H20ClNO4S/c1-3-26-20(23)18-12-13-22(19(18)15-6-4-14(2)5-7-15)27(24,25)17-10-8-16(21)9-11-17/h4-12,19H,3,13H2,1-2H3
InChIKeyHYOMYOKEHVTOLA-UHFFFAOYSA-N
XLogP3.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-2,5-dihydropyrrole-3-carboxylate (CID 51359109) is ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(Cl)cc2)C1c1ccc(C)cc1.
What is the InChIKey of ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is HYOMYOKEHVTOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO4S/c1-3-26-20(23)18-12-13-22(19(18)15-6-4-14(2)5-7-15)27(24,25)17-10-8-16(21)9-11-17/h4-12,19H,3,13H2,1-2H3.
What are the key properties of ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-2,5-dihydropyrrole-3-carboxylate?
ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 405.90 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 51359109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).