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

C19H17Cl2NO4S — CID 51359172

IUPACethyl 2-(4-chlorophenyl)-1-(3-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C19H17Cl2NO4S/c1-2-26-19(23)17-10-11-22(18(17)13-6-8-14(20)9-7-13)27(24,25)16-5-3-4-15(21)12-16/h3-10,12,18H,2,11H2,1H3
InChIKeyQAEJPCZXMNHRNT-UHFFFAOYSA-N
MW426.32 g/mol
LogP4.23
Rot. Bonds5

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

ethyl 2-(4-chlorophenyl)-1-(3-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 51359172) has the molecular formula C19H17Cl2NO4S and a molecular weight of 426.32 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-1-(3-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)-1-(3-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID51359172
Molecular FormulaC19H17Cl2NO4S
Molecular Weight426.32 g/mol
Exact Mass425.03
IUPAC Nameethyl 2-(4-chlorophenyl)-1-(3-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2cccc(Cl)c2)C1c1ccc(Cl)cc1
InChIInChI=1S/C19H17Cl2NO4S/c1-2-26-19(23)17-10-11-22(18(17)13-6-8-14(20)9-7-13)27(24,25)16-5-3-4-15(21)12-16/h3-10,12,18H,2,11H2,1H3
InChIKeyQAEJPCZXMNHRNT-UHFFFAOYSA-N
XLogP4.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.32
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)-1-(3-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl 2-(4-chlorophenyl)-1-(3-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate (CID 51359172) is ethyl 2-(4-chlorophenyl)-1-(3-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)-1-(3-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)-1-(3-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=CCN(S(=O)(=O)c2cccc(Cl)c2)C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-(4-chlorophenyl)-1-(3-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is QAEJPCZXMNHRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO4S/c1-2-26-19(23)17-10-11-22(18(17)13-6-8-14(20)9-7-13)27(24,25)16-5-3-4-15(21)12-16/h3-10,12,18H,2,11H2,1H3.
What are the key properties of ethyl 2-(4-chlorophenyl)-1-(3-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
ethyl 2-(4-chlorophenyl)-1-(3-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 426.32 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)-1-(3-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 51359172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).