methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(pyridin-2-ylmethylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate

C20H22N4O6S — CID 168564405

IUPACmethyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(pyridin-2-ylmethylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(S(=O)(=O)NCc3ccccn3)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C20H22N4O6S/c1-30-20(27)17-13-24(10-11-25)19(26)18(17)23-14-5-7-16(8-6-14)31(28,29)22-12-15-4-2-3-9-21-15/h2-9,22-23,25H,10-13H2,1H3
InChIKeyCCPJUNJESSVRGL-UHFFFAOYSA-N
MW446.49 g/mol
LogP0.23
Rot. Bonds9

About methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(pyridin-2-ylmethylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate

methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(pyridin-2-ylmethylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate (PubChem CID 168564405) has the molecular formula C20H22N4O6S and a molecular weight of 446.49 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(pyridin-2-ylmethylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(pyridin-2-ylmethylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate
PubChem CID168564405
Molecular FormulaC20H22N4O6S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC Namemethyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(pyridin-2-ylmethylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(S(=O)(=O)NCc3ccccn3)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C20H22N4O6S/c1-30-20(27)17-13-24(10-11-25)19(26)18(17)23-14-5-7-16(8-6-14)31(28,29)22-12-15-4-2-3-9-21-15/h2-9,22-23,25H,10-13H2,1H3
InChIKeyCCPJUNJESSVRGL-UHFFFAOYSA-N
XLogP0.23
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(pyridin-2-ylmethylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(pyridin-2-ylmethylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate (CID 168564405) is methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(pyridin-2-ylmethylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(pyridin-2-ylmethylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(pyridin-2-ylmethylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(S(=O)(=O)NCc3ccccn3)cc2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(pyridin-2-ylmethylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate?
The InChIKey is CCPJUNJESSVRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S/c1-30-20(27)17-13-24(10-11-25)19(26)18(17)23-14-5-7-16(8-6-14)31(28,29)22-12-15-4-2-3-9-21-15/h2-9,22-23,25H,10-13H2,1H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(pyridin-2-ylmethylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(pyridin-2-ylmethylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate has a molecular weight of 446.49 g/mol, XLogP of 0.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(pyridin-2-ylmethylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168564405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).