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

C22H25N3O7S — CID 168563112

IUPACmethyl 1-(2-hydroxyethyl)-4-[2-[2-hydroxyethyl(phenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2S(=O)(=O)N(CCO)c2ccccc2)C(=O)N(CCO)C1
InChIInChI=1S/C22H25N3O7S/c1-32-22(29)17-15-24(11-13-26)21(28)20(17)23-18-9-5-6-10-19(18)33(30,31)25(12-14-27)16-7-3-2-4-8-16/h2-10,23,26-27H,11-15H2,1H3
InChIKeyKTTYPNZKWMDXSG-UHFFFAOYSA-N
MW475.52 g/mol
LogP0.55
Rot. Bonds10

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

methyl 1-(2-hydroxyethyl)-4-[2-[2-hydroxyethyl(phenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168563112) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-4-[2-[2-hydroxyethyl(phenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-4-[2-[2-hydroxyethyl(phenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168563112
Molecular FormulaC22H25N3O7S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Namemethyl 1-(2-hydroxyethyl)-4-[2-[2-hydroxyethyl(phenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2S(=O)(=O)N(CCO)c2ccccc2)C(=O)N(CCO)C1
InChIInChI=1S/C22H25N3O7S/c1-32-22(29)17-15-24(11-13-26)21(28)20(17)23-18-9-5-6-10-19(18)33(30,31)25(12-14-27)16-7-3-2-4-8-16/h2-10,23,26-27H,11-15H2,1H3
InChIKeyKTTYPNZKWMDXSG-UHFFFAOYSA-N
XLogP0.55
TPSA136.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 50.55
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)-4-[2-[2-hydroxyethyl(phenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-4-[2-[2-hydroxyethyl(phenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate (CID 168563112) is methyl 1-(2-hydroxyethyl)-4-[2-[2-hydroxyethyl(phenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-4-[2-[2-hydroxyethyl(phenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-4-[2-[2-hydroxyethyl(phenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccccc2S(=O)(=O)N(CCO)c2ccccc2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-4-[2-[2-hydroxyethyl(phenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is KTTYPNZKWMDXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O7S/c1-32-22(29)17-15-24(11-13-26)21(28)20(17)23-18-9-5-6-10-19(18)33(30,31)25(12-14-27)16-7-3-2-4-8-16/h2-10,23,26-27H,11-15H2,1H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-4-[2-[2-hydroxyethyl(phenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-4-[2-[2-hydroxyethyl(phenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 475.52 g/mol, XLogP of 0.55, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-4-[2-[2-hydroxyethyl(phenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168563112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).