ethyl 5-[2-fluoro-4-(3-fluorophenyl)phenyl]-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate

C26H22F2N2O4S — CID 90866101

IUPACethyl 5-[2-fluoro-4-(3-fluorophenyl)phenyl]-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(-c3cccc(F)c3)cc2F)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C26H22F2N2O4S/c1-3-34-26(31)23-15-25(30(16(23)2)20-8-10-21(11-9-20)35(29,32)33)22-12-7-18(14-24(22)28)17-5-4-6-19(27)13-17/h4-15H,3H2,1-2H3,(H2,29,32,33)
InChIKeyHYGMTTIWSKJAEX-UHFFFAOYSA-N
MW496.54 g/mol
LogP5.22
Rot. Bonds6

About ethyl 5-[2-fluoro-4-(3-fluorophenyl)phenyl]-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate

ethyl 5-[2-fluoro-4-(3-fluorophenyl)phenyl]-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate (PubChem CID 90866101) has the molecular formula C26H22F2N2O4S and a molecular weight of 496.54 g/mol. Its IUPAC name is ethyl 5-[2-fluoro-4-(3-fluorophenyl)phenyl]-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-fluoro-4-(3-fluorophenyl)phenyl]-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
PubChem CID90866101
Molecular FormulaC26H22F2N2O4S
Molecular Weight496.54 g/mol
Exact Mass496.13
IUPAC Nameethyl 5-[2-fluoro-4-(3-fluorophenyl)phenyl]-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(-c3cccc(F)c3)cc2F)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C26H22F2N2O4S/c1-3-34-26(31)23-15-25(30(16(23)2)20-8-10-21(11-9-20)35(29,32)33)22-12-7-18(14-24(22)28)17-5-4-6-19(27)13-17/h4-15H,3H2,1-2H3,(H2,29,32,33)
InChIKeyHYGMTTIWSKJAEX-UHFFFAOYSA-N
XLogP5.22
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 55.22
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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-fluoro-4-(3-fluorophenyl)phenyl]-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-fluoro-4-(3-fluorophenyl)phenyl]-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate (CID 90866101) is ethyl 5-[2-fluoro-4-(3-fluorophenyl)phenyl]-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-fluoro-4-(3-fluorophenyl)phenyl]-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-fluoro-4-(3-fluorophenyl)phenyl]-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(-c3cccc(F)c3)cc2F)n(-c2ccc(S(N)(=O)=O)cc2)c1C.
What is the InChIKey of ethyl 5-[2-fluoro-4-(3-fluorophenyl)phenyl]-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
The InChIKey is HYGMTTIWSKJAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O4S/c1-3-34-26(31)23-15-25(30(16(23)2)20-8-10-21(11-9-20)35(29,32)33)22-12-7-18(14-24(22)28)17-5-4-6-19(27)13-17/h4-15H,3H2,1-2H3,(H2,29,32,33).
What are the key properties of ethyl 5-[2-fluoro-4-(3-fluorophenyl)phenyl]-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
ethyl 5-[2-fluoro-4-(3-fluorophenyl)phenyl]-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate has a molecular weight of 496.54 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-fluoro-4-(3-fluorophenyl)phenyl]-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 90866101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).