ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-hydroxyacetate

C22H22FNO5S — CID 25141402

IUPACethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C22H22FNO5S/c1-4-29-22(26)21(25)19-13-20(15-8-10-18(11-9-15)30(3,27)28)24(14(19)2)17-7-5-6-16(23)12-17/h5-13,21,25H,4H2,1-3H3
InChIKeyQMMAGKWGLWQMID-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.59
Rot. Bonds6

About ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-hydroxyacetate

ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-hydroxyacetate (PubChem CID 25141402) has the molecular formula C22H22FNO5S and a molecular weight of 431.49 g/mol. Its IUPAC name is ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-hydroxyacetate
PubChem CID25141402
Molecular FormulaC22H22FNO5S
Molecular Weight431.49 g/mol
Exact Mass431.12
IUPAC Nameethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C22H22FNO5S/c1-4-29-22(26)21(25)19-13-20(15-8-10-18(11-9-15)30(3,27)28)24(14(19)2)17-7-5-6-16(23)12-17/h5-13,21,25H,4H2,1-3H3
InChIKeyQMMAGKWGLWQMID-UHFFFAOYSA-N
XLogP3.59
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Acetic acid 1-(4-fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-2-methyl-1H-pyrrol-3-ylmethyl ester
CID 9909016
[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
Propan-2-yl 2-[1-(3,4-difluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
CID 23729118
Isopropyl-2-methyl-5-[4-(methylsulfonyl)phenyl]-1-phenyl-1H-pyrrole-3-acetate
CID 44138220
ethyl 2-methyl-1-(4-methylphenyl)-5-[4-(methylsulfonyl)phenyl]-1H-pyrrole-3-acetate
CID 44400316
[5-(4-Methanesulfonyl-phenyl)-2-methyl-1-p-tolyl-1H-pyrrol-3-yl]-acetic acid
CID 44400334
[5-(4-Methanesulfonyl-phenyl)-2-methyl-1-phenyl-1H-pyrrol-3-yl]-acetic acid
CID 44400364

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-hydroxyacetate?
The IUPAC name of ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-hydroxyacetate (CID 25141402) is ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-hydroxyacetate?
The canonical SMILES for ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-hydroxyacetate is CCOC(=O)C(O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C.
What is the InChIKey of ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-hydroxyacetate?
The InChIKey is QMMAGKWGLWQMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO5S/c1-4-29-22(26)21(25)19-13-20(15-8-10-18(11-9-15)30(3,27)28)24(14(19)2)17-7-5-6-16(23)12-17/h5-13,21,25H,4H2,1-3H3.
What are the key properties of ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-hydroxyacetate?
ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-hydroxyacetate has a molecular weight of 431.49 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-2-hydroxyacetate is sourced from PubChem (CID 25141402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).