2-(4-sulfamoylphenoxy)ethyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

C21H21FN2O5S — CID 46829137

IUPAC2-(4-sulfamoylphenoxy)ethyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCCOc2ccc(S(N)(=O)=O)cc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O5S/c1-14-13-20(15(2)24(14)17-5-3-16(22)4-6-17)21(25)29-12-11-28-18-7-9-19(10-8-18)30(23,26)27/h3-10,13H,11-12H2,1-2H3,(H2,23,26,27)
InChIKeyFZHOGUDEORCQFB-UHFFFAOYSA-N
MW432.47 g/mol
LogP3.12
Rot. Bonds7

About 2-(4-sulfamoylphenoxy)ethyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate

2-(4-sulfamoylphenoxy)ethyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 46829137) has the molecular formula C21H21FN2O5S and a molecular weight of 432.47 g/mol. Its IUPAC name is 2-(4-sulfamoylphenoxy)ethyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name2-(4-sulfamoylphenoxy)ethyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID46829137
Molecular FormulaC21H21FN2O5S
Molecular Weight432.47 g/mol
Exact Mass432.12
IUPAC Name2-(4-sulfamoylphenoxy)ethyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCCOc2ccc(S(N)(=O)=O)cc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O5S/c1-14-13-20(15(2)24(14)17-5-3-16(22)4-6-17)21(25)29-12-11-28-18-7-9-19(10-8-18)30(23,26)27/h3-10,13H,11-12H2,1-2H3,(H2,23,26,27)
InChIKeyFZHOGUDEORCQFB-UHFFFAOYSA-N
XLogP3.12
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(4-fluorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 162663150
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenoxy)ethanone
CID 110656353
2-(4-sulfamoylphenoxy)ethyl 2-chloro-4,5-difluorobenzoate
CID 9229725
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8820715
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 7844764
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 35429062
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2580836
2-(4-sulfamoylphenoxy)ethyl 5-(4-fluorophenyl)thiophene-2-carboxylate
CID 46608934
[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 41350880
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate
CID 4691048
2-(4-sulfamoylphenoxy)ethyl 2-methoxy-4-methylsulfanylbenzoate
CID 9200762
ethyl 4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]oxyacetyl]piperazine-1-carboxylate
CID 41399314

Frequently Asked Questions

What is the IUPAC name of 2-(4-sulfamoylphenoxy)ethyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of 2-(4-sulfamoylphenoxy)ethyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate (CID 46829137) is 2-(4-sulfamoylphenoxy)ethyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for 2-(4-sulfamoylphenoxy)ethyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for 2-(4-sulfamoylphenoxy)ethyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)OCCOc2ccc(S(N)(=O)=O)cc2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 2-(4-sulfamoylphenoxy)ethyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is FZHOGUDEORCQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O5S/c1-14-13-20(15(2)24(14)17-5-3-16(22)4-6-17)21(25)29-12-11-28-18-7-9-19(10-8-18)30(23,26)27/h3-10,13H,11-12H2,1-2H3,(H2,23,26,27).
What are the key properties of 2-(4-sulfamoylphenoxy)ethyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate?
2-(4-sulfamoylphenoxy)ethyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 432.47 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfamoylphenoxy)ethyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 46829137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).