ethyl 5-(4-chlorophenyl)-2,4-dimethyl-1-(4-sulfamoylphenyl)-3H-pyrrole-2-carboxylate

C21H23ClN2O4S — CID 172856892

IUPACethyl 5-(4-chlorophenyl)-2,4-dimethyl-1-(4-sulfamoylphenyl)-3H-pyrrole-2-carboxylate
SMILESCCOC(=O)C1(C)CC(C)=C(c2ccc(Cl)cc2)N1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H23ClN2O4S/c1-4-28-20(25)21(3)13-14(2)19(15-5-7-16(22)8-6-15)24(21)17-9-11-18(12-10-17)29(23,26)27/h5-12H,4,13H2,1-3H3,(H2,23,26,27)
InChIKeyYVDQHXFSUOWDNO-UHFFFAOYSA-N
MW434.95 g/mol
LogP3.95
Rot. Bonds5

About ethyl 5-(4-chlorophenyl)-2,4-dimethyl-1-(4-sulfamoylphenyl)-3H-pyrrole-2-carboxylate

ethyl 5-(4-chlorophenyl)-2,4-dimethyl-1-(4-sulfamoylphenyl)-3H-pyrrole-2-carboxylate (PubChem CID 172856892) has the molecular formula C21H23ClN2O4S and a molecular weight of 434.95 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-2,4-dimethyl-1-(4-sulfamoylphenyl)-3H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-2,4-dimethyl-1-(4-sulfamoylphenyl)-3H-pyrrole-2-carboxylate
PubChem CID172856892
Molecular FormulaC21H23ClN2O4S
Molecular Weight434.95 g/mol
Exact Mass434.11
IUPAC Nameethyl 5-(4-chlorophenyl)-2,4-dimethyl-1-(4-sulfamoylphenyl)-3H-pyrrole-2-carboxylate
SMILESCCOC(=O)C1(C)CC(C)=C(c2ccc(Cl)cc2)N1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H23ClN2O4S/c1-4-28-20(25)21(3)13-14(2)19(15-5-7-16(22)8-6-15)24(21)17-9-11-18(12-10-17)29(23,26)27/h5-12H,4,13H2,1-3H3,(H2,23,26,27)
InChIKeyYVDQHXFSUOWDNO-UHFFFAOYSA-N
XLogP3.95
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-2,4-dimethyl-1-(4-sulfamoylphenyl)-3H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-2,4-dimethyl-1-(4-sulfamoylphenyl)-3H-pyrrole-2-carboxylate (CID 172856892) is ethyl 5-(4-chlorophenyl)-2,4-dimethyl-1-(4-sulfamoylphenyl)-3H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-2,4-dimethyl-1-(4-sulfamoylphenyl)-3H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-2,4-dimethyl-1-(4-sulfamoylphenyl)-3H-pyrrole-2-carboxylate is CCOC(=O)C1(C)CC(C)=C(c2ccc(Cl)cc2)N1c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-2,4-dimethyl-1-(4-sulfamoylphenyl)-3H-pyrrole-2-carboxylate?
The InChIKey is YVDQHXFSUOWDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4S/c1-4-28-20(25)21(3)13-14(2)19(15-5-7-16(22)8-6-15)24(21)17-9-11-18(12-10-17)29(23,26)27/h5-12H,4,13H2,1-3H3,(H2,23,26,27).
What are the key properties of ethyl 5-(4-chlorophenyl)-2,4-dimethyl-1-(4-sulfamoylphenyl)-3H-pyrrole-2-carboxylate?
ethyl 5-(4-chlorophenyl)-2,4-dimethyl-1-(4-sulfamoylphenyl)-3H-pyrrole-2-carboxylate has a molecular weight of 434.95 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-2,4-dimethyl-1-(4-sulfamoylphenyl)-3H-pyrrole-2-carboxylate is sourced from PubChem (CID 172856892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).