methyl 4-[3-(benzenesulfonyl)-1-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate

C24H18FNO6S — CID 53017618

IUPACmethyl 4-[3-(benzenesulfonyl)-1-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(F)c2)cc1
InChIInChI=1S/C24H18FNO6S/c1-32-24(29)16-12-10-15(11-13-16)20-22(33(30,31)19-8-3-2-4-9-19)21(27)23(28)26(20)18-7-5-6-17(25)14-18/h2-14,20,27H,1H3
InChIKeyVTZBTVDKZHITNR-UHFFFAOYSA-N
MW467.47 g/mol
LogP3.94
Rot. Bonds5

About methyl 4-[3-(benzenesulfonyl)-1-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate

methyl 4-[3-(benzenesulfonyl)-1-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate (PubChem CID 53017618) has the molecular formula C24H18FNO6S and a molecular weight of 467.47 g/mol. Its IUPAC name is methyl 4-[3-(benzenesulfonyl)-1-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(benzenesulfonyl)-1-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
PubChem CID53017618
Molecular FormulaC24H18FNO6S
Molecular Weight467.47 g/mol
Exact Mass467.08
IUPAC Namemethyl 4-[3-(benzenesulfonyl)-1-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(F)c2)cc1
InChIInChI=1S/C24H18FNO6S/c1-32-24(29)16-12-10-15(11-13-16)20-22(33(30,31)19-8-3-2-4-9-19)21(27)23(28)26(20)18-7-5-6-17(25)14-18/h2-14,20,27H,1H3
InChIKeyVTZBTVDKZHITNR-UHFFFAOYSA-N
XLogP3.94
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[3-(benzenesulfonyl)-1-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(2R)-3-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
CID 95052470
methyl 4-[(2S)-4-hydroxy-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate
CID 30845007
(2R)-3-(benzenesulfonyl)-4-hydroxy-1,2-bis(4-methylphenyl)-2H-pyrrol-5-one
CID 95052259
(2R)-3-(benzenesulfonyl)-1-(4-bromophenyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 95052352
(2R)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1,2-diphenyl-2H-pyrrol-5-one
CID 1108919
3-(benzenesulfonyl)-1-(4-bromophenyl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 53017674
methyl 4-[3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
CID 53017722
(2R)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-phenyl-2H-pyrrol-5-one
CID 95052476
(2S)-3-(benzenesulfonyl)-1-(4-bromophenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 95052349
methyl 4-hydroxy-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
CID 54736162
(4E)-1-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575382
3-(benzenesulfonyl)-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one
CID 53367459

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(benzenesulfonyl)-1-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[3-(benzenesulfonyl)-1-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate (CID 53017618) is methyl 4-[3-(benzenesulfonyl)-1-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(benzenesulfonyl)-1-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-(benzenesulfonyl)-1-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate is COC(=O)c1ccc(C2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(F)c2)cc1.
What is the InChIKey of methyl 4-[3-(benzenesulfonyl)-1-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate?
The InChIKey is VTZBTVDKZHITNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FNO6S/c1-32-24(29)16-12-10-15(11-13-16)20-22(33(30,31)19-8-3-2-4-9-19)21(27)23(28)26(20)18-7-5-6-17(25)14-18/h2-14,20,27H,1H3.
What are the key properties of methyl 4-[3-(benzenesulfonyl)-1-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate?
methyl 4-[3-(benzenesulfonyl)-1-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate has a molecular weight of 467.47 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(benzenesulfonyl)-1-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 53017618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).