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

C20H20FNO4S — CID 51359098

IUPACethyl 2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1F
InChIInChI=1S/C20H20FNO4S/c1-3-26-20(23)17-12-13-22(19(17)16-6-4-5-7-18(16)21)27(24,25)15-10-8-14(2)9-11-15/h4-12,19H,3,13H2,1-2H3
InChIKeyJKOPVYOBIRRIGA-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.37
Rot. Bonds5

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

ethyl 2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 51359098) has the molecular formula C20H20FNO4S and a molecular weight of 389.45 g/mol. Its IUPAC name is ethyl 2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID51359098
Molecular FormulaC20H20FNO4S
Molecular Weight389.45 g/mol
Exact Mass389.11
IUPAC Nameethyl 2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1F
InChIInChI=1S/C20H20FNO4S/c1-3-26-20(23)17-12-13-22(19(17)16-6-4-5-7-18(16)21)27(24,25)15-10-8-14(2)9-11-15/h4-12,19H,3,13H2,1-2H3
InChIKeyJKOPVYOBIRRIGA-UHFFFAOYSA-N
XLogP3.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl 2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate (CID 51359098) is ethyl 2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccccc1F.
What is the InChIKey of ethyl 2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is JKOPVYOBIRRIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO4S/c1-3-26-20(23)17-12-13-22(19(17)16-6-4-5-7-18(16)21)27(24,25)15-10-8-14(2)9-11-15/h4-12,19H,3,13H2,1-2H3.
What are the key properties of ethyl 2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
ethyl 2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 51359098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).