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

C16H21N3O6S — CID 168563589

IUPACmethyl 1-(2-hydroxyethyl)-4-[4-methyl-3-(methylsulfamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCNS(=O)(=O)c1cc(NC2=C(C(=O)OC)CN(CCO)C2=O)ccc1C
InChIInChI=1S/C16H21N3O6S/c1-10-4-5-11(8-13(10)26(23,24)17-2)18-14-12(16(22)25-3)9-19(6-7-20)15(14)21/h4-5,8,17-18,20H,6-7,9H2,1-3H3
InChIKeySSPDZNUKUZMJMU-UHFFFAOYSA-N
MW383.43 g/mol
LogP-0.42
Rot. Bonds7

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

methyl 1-(2-hydroxyethyl)-4-[4-methyl-3-(methylsulfamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168563589) has the molecular formula C16H21N3O6S and a molecular weight of 383.43 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-4-[4-methyl-3-(methylsulfamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-4-[4-methyl-3-(methylsulfamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168563589
Molecular FormulaC16H21N3O6S
Molecular Weight383.43 g/mol
Exact Mass383.12
IUPAC Namemethyl 1-(2-hydroxyethyl)-4-[4-methyl-3-(methylsulfamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCNS(=O)(=O)c1cc(NC2=C(C(=O)OC)CN(CCO)C2=O)ccc1C
InChIInChI=1S/C16H21N3O6S/c1-10-4-5-11(8-13(10)26(23,24)17-2)18-14-12(16(22)25-3)9-19(6-7-20)15(14)21/h4-5,8,17-18,20H,6-7,9H2,1-3H3
InChIKeySSPDZNUKUZMJMU-UHFFFAOYSA-N
XLogP-0.42
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[3-(dimethylamino)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563868
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560924
methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563561
methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(propylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate
CID 168565715
methyl 4-[4-(acetylsulfamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561648
methyl 4-[4-(dimethylsulfamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561272
methyl 4-(2-hydroxy-3,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565831
methyl 1-(2-hydroxyethyl)-4-[4-(2-methylphenyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565428
methyl 4-(4-amino-3-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561679
methyl 4-(5-fluoro-2-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560918
2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid
CID 168562371

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-4-[4-methyl-3-(methylsulfamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-4-[4-methyl-3-(methylsulfamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate (CID 168563589) is methyl 1-(2-hydroxyethyl)-4-[4-methyl-3-(methylsulfamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-4-[4-methyl-3-(methylsulfamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-4-[4-methyl-3-(methylsulfamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate is CNS(=O)(=O)c1cc(NC2=C(C(=O)OC)CN(CCO)C2=O)ccc1C.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-4-[4-methyl-3-(methylsulfamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is SSPDZNUKUZMJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6S/c1-10-4-5-11(8-13(10)26(23,24)17-2)18-14-12(16(22)25-3)9-19(6-7-20)15(14)21/h4-5,8,17-18,20H,6-7,9H2,1-3H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-4-[4-methyl-3-(methylsulfamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-4-[4-methyl-3-(methylsulfamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 383.43 g/mol, XLogP of -0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-4-[4-methyl-3-(methylsulfamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168563589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).