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

C26H23ClN2O5S — CID 24894437

IUPACethyl 5-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(O)c2)c(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C26H23ClN2O5S/c1-3-34-26(31)23-16(2)29(20-11-13-22(14-12-20)35(28,32)33)25(17-7-9-19(27)10-8-17)24(23)18-5-4-6-21(30)15-18/h4-15,30H,3H2,1-2H3,(H2,28,32,33)
InChIKeyWOJPAMHYLXMJEP-UHFFFAOYSA-N
MW511.00 g/mol
LogP5.30
Rot. Bonds6

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

ethyl 5-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate (PubChem CID 24894437) has the molecular formula C26H23ClN2O5S and a molecular weight of 511.00 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
PubChem CID24894437
Molecular FormulaC26H23ClN2O5S
Molecular Weight511.00 g/mol
Exact Mass510.10
IUPAC Nameethyl 5-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(O)c2)c(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C26H23ClN2O5S/c1-3-34-26(31)23-16(2)29(20-11-13-22(14-12-20)35(28,32)33)25(17-7-9-19(27)10-8-17)24(23)18-5-4-6-21(30)15-18/h4-15,30H,3H2,1-2H3,(H2,28,32,33)
InChIKeyWOJPAMHYLXMJEP-UHFFFAOYSA-N
XLogP5.30
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.00
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate (CID 24894437) is ethyl 5-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate is CCOC(=O)c1c(-c2cccc(O)c2)c(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
The InChIKey is WOJPAMHYLXMJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O5S/c1-3-34-26(31)23-16(2)29(20-11-13-22(14-12-20)35(28,32)33)25(17-7-9-19(27)10-8-17)24(23)18-5-4-6-21(30)15-18/h4-15,30H,3H2,1-2H3,(H2,28,32,33).
What are the key properties of ethyl 5-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
ethyl 5-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate has a molecular weight of 511.00 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-4-(3-hydroxyphenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 24894437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).