ethyl 5-(4-fluorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate

C20H19FN2O4S — CID 162663150

IUPACethyl 5-(4-fluorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C20H19FN2O4S/c1-3-27-20(24)18-12-19(14-4-6-15(21)7-5-14)23(13(18)2)16-8-10-17(11-9-16)28(22,25)26/h4-12H,3H2,1-2H3,(H2,22,25,26)
InChIKeyZYRYSVUWRJOIGG-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.42
Rot. Bonds5

About ethyl 5-(4-fluorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate

ethyl 5-(4-fluorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate (PubChem CID 162663150) has the molecular formula C20H19FN2O4S and a molecular weight of 402.45 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-fluorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
PubChem CID162663150
Molecular FormulaC20H19FN2O4S
Molecular Weight402.45 g/mol
Exact Mass402.10
IUPAC Nameethyl 5-(4-fluorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C20H19FN2O4S/c1-3-27-20(24)18-12-19(14-4-6-15(21)7-5-14)23(13(18)2)16-8-10-17(11-9-16)28(22,25)26/h4-12H,3H2,1-2H3,(H2,22,25,26)
InChIKeyZYRYSVUWRJOIGG-UHFFFAOYSA-N
XLogP3.42
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-5-(4-pentylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 24895709
2-(4-sulfamoylphenoxy)ethyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 46829137
methyl 1-(4-ethoxyphenyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate
CID 102252860
5-(4-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 24894219
ethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate
CID 14339198
methyl 1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylate
CID 102252856
3-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzenesulfonic acid
CID 10200089
ethyl 2-[[5-(4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 166594904
1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid
CID 58358774
ethyl 2-methyl-1-[4-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-phenylpyrrole-3-carboxylate
CID 11247902
ethyl 2-bromo-5-sulfamoylbenzoate
CID 43828339
3-[1-(4-ethoxycarbonyl-3-hydroxyphenyl)-5-(4-fluorophenyl)pyrrol-2-yl]propanoate
CID 4624927

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-fluorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(4-fluorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate (CID 162663150) is ethyl 5-(4-fluorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-fluorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-fluorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C.
What is the InChIKey of ethyl 5-(4-fluorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
The InChIKey is ZYRYSVUWRJOIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4S/c1-3-27-20(24)18-12-19(14-4-6-15(21)7-5-14)23(13(18)2)16-8-10-17(11-9-16)28(22,25)26/h4-12H,3H2,1-2H3,(H2,22,25,26).
What are the key properties of ethyl 5-(4-fluorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
ethyl 5-(4-fluorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 162663150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).