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

C21H22N2O5S — CID 162674771

IUPACethyl 5-(4-methoxyphenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C21H22N2O5S/c1-4-28-21(24)19-13-20(15-5-9-17(27-3)10-6-15)23(14(19)2)16-7-11-18(12-8-16)29(22,25)26/h5-13H,4H2,1-3H3,(H2,22,25,26)
InChIKeyDGOAHIPAQKENGF-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.29
Rot. Bonds6

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

ethyl 5-(4-methoxyphenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate (PubChem CID 162674771) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is ethyl 5-(4-methoxyphenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methoxyphenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
PubChem CID162674771
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Nameethyl 5-(4-methoxyphenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C21H22N2O5S/c1-4-28-21(24)19-13-20(15-5-9-17(27-3)10-6-15)23(14(19)2)16-7-11-18(12-8-16)29(22,25)26/h5-13H,4H2,1-3H3,(H2,22,25,26)
InChIKeyDGOAHIPAQKENGF-UHFFFAOYSA-N
XLogP3.29
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 5-(4-methoxyphenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methoxyphenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(4-methoxyphenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate (CID 162674771) is ethyl 5-(4-methoxyphenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-methoxyphenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-methoxyphenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(OC)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C.
What is the InChIKey of ethyl 5-(4-methoxyphenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
The InChIKey is DGOAHIPAQKENGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-4-28-21(24)19-13-20(15-5-9-17(27-3)10-6-15)23(14(19)2)16-7-11-18(12-8-16)29(22,25)26/h5-13H,4H2,1-3H3,(H2,22,25,26).
What are the key properties of ethyl 5-(4-methoxyphenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
ethyl 5-(4-methoxyphenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methoxyphenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 162674771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).