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

C20H19ClN2O4S — CID 162649029

IUPACethyl 5-(2-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2Cl)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C20H19ClN2O4S/c1-3-27-20(24)17-12-19(16-6-4-5-7-18(16)21)23(13(17)2)14-8-10-15(11-9-14)28(22,25)26/h4-12H,3H2,1-2H3,(H2,22,25,26)
InChIKeyDHBZSZSSSBJJSY-UHFFFAOYSA-N
MW418.90 g/mol
LogP3.93
Rot. Bonds5

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

ethyl 5-(2-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate (PubChem CID 162649029) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is ethyl 5-(2-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
PubChem CID162649029
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC Nameethyl 5-(2-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2Cl)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C20H19ClN2O4S/c1-3-27-20(24)17-12-19(16-6-4-5-7-18(16)21)23(13(17)2)14-8-10-15(11-9-14)28(22,25)26/h4-12H,3H2,1-2H3,(H2,22,25,26)
InChIKeyDHBZSZSSSBJJSY-UHFFFAOYSA-N
XLogP3.93
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.93
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-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(2-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate (CID 162649029) is ethyl 5-(2-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2Cl)n(-c2ccc(S(N)(=O)=O)cc2)c1C.
What is the InChIKey of ethyl 5-(2-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
The InChIKey is DHBZSZSSSBJJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c1-3-27-20(24)17-12-19(16-6-4-5-7-18(16)21)23(13(17)2)14-8-10-15(11-9-14)28(22,25)26/h4-12H,3H2,1-2H3,(H2,22,25,26).
What are the key properties of ethyl 5-(2-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
ethyl 5-(2-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate has a molecular weight of 418.90 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 162649029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).