methyl 5-[[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate

C22H22ClN3O6S — CID 36927097

IUPACmethyl 5-[[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2O)c(C)c1C(=O)OC
InChIInChI=1S/C22H22ClN3O6S/c1-4-16-19(22(29)32-3)12(2)20(24-16)21(28)25-17-11-15(8-9-18(17)27)33(30,31)26-14-7-5-6-13(23)10-14/h5-11,24,26-27H,4H2,1-3H3,(H,25,28)
InChIKeyGQFOCQQEDJQNII-UHFFFAOYSA-N
MW491.95 g/mol
LogP4.08
Rot. Bonds7

About methyl 5-[[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate

methyl 5-[[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 36927097) has the molecular formula C22H22ClN3O6S and a molecular weight of 491.95 g/mol. Its IUPAC name is methyl 5-[[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID36927097
Molecular FormulaC22H22ClN3O6S
Molecular Weight491.95 g/mol
Exact Mass491.09
IUPAC Namemethyl 5-[[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2O)c(C)c1C(=O)OC
InChIInChI=1S/C22H22ClN3O6S/c1-4-16-19(22(29)32-3)12(2)20(24-16)21(28)25-17-11-15(8-9-18(17)27)33(30,31)26-14-7-5-6-13(23)10-14/h5-11,24,26-27H,4H2,1-3H3,(H,25,28)
InChIKeyGQFOCQQEDJQNII-UHFFFAOYSA-N
XLogP4.08
TPSA137.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.95
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]benzamide
CID 36925968
N-[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-3-nitrobenzamide
CID 46549914
N-[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-6-methoxy-1H-indole-2-carboxamide
CID 38487232
N-[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-3,5-difluorobenzamide
CID 36924914
methyl 5-[(2-chloro-4-methylphenyl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 30848189
N-[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-4-methoxy-3-nitrobenzamide
CID 24673057
N-[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-2-(2-methyl-1H-indol-3-yl)acetamide
CID 46589603
N-[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-3-phenylpropanamide
CID 36925997
N-[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-4-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 46430900
methyl 2-ethyl-5-[[3-[(2-fluorophenyl)sulfamoyl]-4-methylphenyl]carbamoyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 31474833
3-[(3-chlorophenyl)sulfamoyl]-N-(2-hydroxyphenyl)benzamide
CID 24564068
N-[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-2-thiophen-3-ylacetamide
CID 24673045

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate (CID 36927097) is methyl 5-[[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate is CCc1[nH]c(C(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2O)c(C)c1C(=O)OC.
What is the InChIKey of methyl 5-[[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is GQFOCQQEDJQNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O6S/c1-4-16-19(22(29)32-3)12(2)20(24-16)21(28)25-17-11-15(8-9-18(17)27)33(30,31)26-14-7-5-6-13(23)10-14/h5-11,24,26-27H,4H2,1-3H3,(H,25,28).
What are the key properties of methyl 5-[[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-[[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 491.95 g/mol, XLogP of 4.08, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-[(3-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 36927097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).