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

C19H17ClFNO4S — CID 156831124

IUPACethyl 1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccc(Cl)cc2)C1c1ccc(F)cc1
InChIInChI=1S/C19H17ClFNO4S/c1-2-26-19(23)17-11-12-22(18(17)13-3-7-15(21)8-4-13)27(24,25)16-9-5-14(20)6-10-16/h3-11,18H,2,12H2,1H3
InChIKeyGJRZDWMNLFYTGE-UHFFFAOYSA-N
MW409.87 g/mol
LogP3.71
Rot. Bonds5

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

ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate (PubChem CID 156831124) has the molecular formula C19H17ClFNO4S and a molecular weight of 409.87 g/mol. Its IUPAC name is ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate
PubChem CID156831124
Molecular FormulaC19H17ClFNO4S
Molecular Weight409.87 g/mol
Exact Mass409.06
IUPAC Nameethyl 1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccc(Cl)cc2)C1c1ccc(F)cc1
InChIInChI=1S/C19H17ClFNO4S/c1-2-26-19(23)17-11-12-22(18(17)13-3-7-15(21)8-4-13)27(24,25)16-9-5-14(20)6-10-16/h3-11,18H,2,12H2,1H3
InChIKeyGJRZDWMNLFYTGE-UHFFFAOYSA-N
XLogP3.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 53.71
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-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate (CID 156831124) is ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(Cl)cc2)C1c1ccc(F)cc1.
What is the InChIKey of ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is GJRZDWMNLFYTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO4S/c1-2-26-19(23)17-11-12-22(18(17)13-3-7-15(21)8-4-13)27(24,25)16-9-5-14(20)6-10-16/h3-11,18H,2,12H2,1H3.
What are the key properties of ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate?
ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 409.87 g/mol, XLogP of 3.71, 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-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 156831124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).