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

C21H20F3N3O7S — CID 168562400

IUPACmethyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(Oc3ccc(S(N)(=O)=O)cc3)c(C(F)(F)F)c2)C(=O)N(CCO)C1
InChIInChI=1S/C21H20F3N3O7S/c1-33-20(30)15-11-27(8-9-28)19(29)18(15)26-12-2-7-17(16(10-12)21(22,23)24)34-13-3-5-14(6-4-13)35(25,31)32/h2-7,10,26,28H,8-9,11H2,1H3,(H2,25,31,32)
InChIKeyYDGWLVUNJGZKOP-UHFFFAOYSA-N
MW515.47 g/mol
LogP1.82
Rot. Bonds8

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

methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate (PubChem CID 168562400) has the molecular formula C21H20F3N3O7S and a molecular weight of 515.47 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate
PubChem CID168562400
Molecular FormulaC21H20F3N3O7S
Molecular Weight515.47 g/mol
Exact Mass515.10
IUPAC Namemethyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(Oc3ccc(S(N)(=O)=O)cc3)c(C(F)(F)F)c2)C(=O)N(CCO)C1
InChIInChI=1S/C21H20F3N3O7S/c1-33-20(30)15-11-27(8-9-28)19(29)18(15)26-12-2-7-17(16(10-12)21(22,23)24)34-13-3-5-14(6-4-13)35(25,31)32/h2-7,10,26,28H,8-9,11H2,1H3,(H2,25,31,32)
InChIKeyYDGWLVUNJGZKOP-UHFFFAOYSA-N
XLogP1.82
TPSA148.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.47
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 4-[4-cyano-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562408
methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560924
methyl 4-[3-chloro-4-(2,2,2-trifluoroethoxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562832
methyl 1-(2-hydroxyethyl)-4-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564965
methyl 4-[4-[(2,4-dimethoxyphenyl)sulfamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565059
methyl 1-(2-hydroxyethyl)-4-[2-methoxy-4-(trifluoromethoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565282
methyl 1-(2-hydroxyethyl)-4-[4-[(4-methoxyphenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565255
methyl 1-(2-hydroxyethyl)-4-[4-(3-methoxyphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561350
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(propylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate
CID 168565715
methyl 4-[2-chloro-5-methoxy-3-(trifluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561790
methyl 4-[4-(1,3-benzodioxol-5-yloxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565798

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate (CID 168562400) is methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(Oc3ccc(S(N)(=O)=O)cc3)c(C(F)(F)F)c2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate?
The InChIKey is YDGWLVUNJGZKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O7S/c1-33-20(30)15-11-27(8-9-28)19(29)18(15)26-12-2-7-17(16(10-12)21(22,23)24)34-13-3-5-14(6-4-13)35(25,31)32/h2-7,10,26,28H,8-9,11H2,1H3,(H2,25,31,32).
What are the key properties of methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(4-sulfamoylphenoxy)-3-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate has a molecular weight of 515.47 g/mol, XLogP of 1.82, 8 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-(4-sulfamoylphenoxy)-3-(trifluoromethyl)anilino]-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168562400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).