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

C21H20ClNO6S — CID 51359110

IUPACethyl 2-(4-chlorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2C(=O)OC)C1c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClNO6S/c1-3-29-21(25)17-12-13-23(19(17)14-8-10-15(22)11-9-14)30(26,27)18-7-5-4-6-16(18)20(24)28-2/h4-12,19H,3,13H2,1-2H3
InChIKeySWZDMDKPESMVOT-UHFFFAOYSA-N
MW449.91 g/mol
LogP3.36
Rot. Bonds6

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

ethyl 2-(4-chlorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 51359110) has the molecular formula C21H20ClNO6S and a molecular weight of 449.91 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID51359110
Molecular FormulaC21H20ClNO6S
Molecular Weight449.91 g/mol
Exact Mass449.07
IUPAC Nameethyl 2-(4-chlorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2C(=O)OC)C1c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClNO6S/c1-3-29-21(25)17-12-13-23(19(17)14-8-10-15(22)11-9-14)30(26,27)18-7-5-4-6-16(18)20(24)28-2/h4-12,19H,3,13H2,1-2H3
InChIKeySWZDMDKPESMVOT-UHFFFAOYSA-N
XLogP3.36
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(4-chlorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2,5-dihydropyrrole-3-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 ethyl 2-(4-chlorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl 2-(4-chlorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate (CID 51359110) is ethyl 2-(4-chlorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=CCN(S(=O)(=O)c2ccccc2C(=O)OC)C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-(4-chlorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is SWZDMDKPESMVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO6S/c1-3-29-21(25)17-12-13-23(19(17)14-8-10-15(22)11-9-14)30(26,27)18-7-5-4-6-16(18)20(24)28-2/h4-12,19H,3,13H2,1-2H3.
What are the key properties of ethyl 2-(4-chlorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
ethyl 2-(4-chlorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 449.91 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 51359110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).