ethyl 2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate

C22H19F2NO5S — CID 23636491

IUPACethyl 2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C22H19F2NO5S/c1-4-30-22(27)21(26)17-12-20(14-5-8-16(9-6-14)31(3,28)29)25(13(17)2)15-7-10-18(23)19(24)11-15/h5-12H,4H2,1-3H3
InChIKeyLUOVYPAQZOWVEM-UHFFFAOYSA-N
MW447.46 g/mol
LogP3.88
Rot. Bonds6

About ethyl 2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate

ethyl 2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate (PubChem CID 23636491) has the molecular formula C22H19F2NO5S and a molecular weight of 447.46 g/mol. Its IUPAC name is ethyl 2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate
PubChem CID23636491
Molecular FormulaC22H19F2NO5S
Molecular Weight447.46 g/mol
Exact Mass447.10
IUPAC Nameethyl 2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)c(F)c2)c1C
InChIInChI=1S/C22H19F2NO5S/c1-4-30-22(27)21(26)17-12-20(14-5-8-16(9-6-14)31(3,28)29)25(13(17)2)15-7-10-18(23)19(24)11-15/h5-12H,4H2,1-3H3
InChIKeyLUOVYPAQZOWVEM-UHFFFAOYSA-N
XLogP3.88
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,2,2-Trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethanone
CID 5100138
1-(4-Fluorophenyl)-4-formyl-5-methyl-2-(4-methylsulfonylphenyl)pyrrole
CID 10832170
[5-(4-Methanesulfonyl-phenyl)-2-methyl-1-(4-trifluoromethyl-phenyl)-1H-pyrrol-3-yl]-acetic acid
CID 11328054
ethyl 2-methyl-5-[4-(methylsulfonyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-acetate
CID 11476820
ethyl 2-(2-methyl-5-(4-(methylsulfonyl)phenyl)-1-phenyl-1H-pyrrol-3-yl)acetate
CID 11749869
Ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate
CID 23634642
ethyl-2-methyl-5-[4-(methylsulfonyl)phenyl]-1-[3,4-(difluoro)phenyl]-1H-pyrrol-3-acetate
CID 23634883
1-(3-fluorophenyl)-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-Pyrrole-3-acetic acid ethyl ester
CID 23634884
Ethyl 2-[1-(4-methoxyphenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate
CID 23635010
Propan-2-yl 2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
CID 23729118
Ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-hydroxyacetate
CID 25141402
Isopropyl-2-methyl-5-[4-(methylsulfonyl)phenyl]-1-phenyl-1H-pyrrole-3-acetate
CID 44138220

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate (CID 23636491) is ethyl 2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate is CCOC(=O)C(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)c(F)c2)c1C.
What is the InChIKey of ethyl 2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate?
The InChIKey is LUOVYPAQZOWVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO5S/c1-4-30-22(27)21(26)17-12-20(14-5-8-16(9-6-14)31(3,28)29)25(13(17)2)15-7-10-18(23)19(24)11-15/h5-12H,4H2,1-3H3.
What are the key properties of ethyl 2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate?
ethyl 2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate has a molecular weight of 447.46 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-oxoacetate is sourced from PubChem (CID 23636491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).