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

C25H20FNO6S — CID 95052470

IUPACmethyl 4-[(2R)-3-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C25H20FNO6S/c1-33-25(30)18-11-9-17(10-12-18)21-23(34(31,32)20-5-3-2-4-6-20)22(28)24(29)27(21)15-16-7-13-19(26)14-8-16/h2-14,21,28H,15H2,1H3/t21-/m1/s1
InChIKeyZTHFHXGURKNEHS-OAQYLSRUSA-N
MW481.50 g/mol
LogP3.94
Rot. Bonds6

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

methyl 4-[(2R)-3-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate (PubChem CID 95052470) has the molecular formula C25H20FNO6S and a molecular weight of 481.50 g/mol. Its IUPAC name is methyl 4-[(2R)-3-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-3-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
PubChem CID95052470
Molecular FormulaC25H20FNO6S
Molecular Weight481.50 g/mol
Exact Mass481.10
IUPAC Namemethyl 4-[(2R)-3-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C25H20FNO6S/c1-33-25(30)18-11-9-17(10-12-18)21-23(34(31,32)20-5-3-2-4-6-20)22(28)24(29)27(21)15-16-7-13-19(26)14-8-16/h2-14,21,28H,15H2,1H3/t21-/m1/s1
InChIKeyZTHFHXGURKNEHS-OAQYLSRUSA-N
XLogP3.94
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2R)-3-(benzenesulfonyl)-2-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one
CID 95052468
3-(benzenesulfonyl)-1-benzyl-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 53017685
(2R)-3-(benzenesulfonyl)-1-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 95052434
methyl 4-[3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
CID 53017722
methyl 4-[(2R)-1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate
CID 95052603
methyl 4-[(2S)-1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate
CID 95052604
methyl 4-[(2R)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate
CID 94073138
(2S)-2-(4-fluorophenyl)-4-hydroxy-1-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 95052566
methyl 4-[4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate
CID 53017803
methyl 4-[3-(benzenesulfonyl)-1-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
CID 53017618
1-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 53017794
3-(benzenesulfonyl)-1-[(4-chlorophenyl)methyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 53017709

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-3-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[(2R)-3-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate (CID 95052470) is methyl 4-[(2R)-3-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R)-3-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2R)-3-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate is COC(=O)c1ccc([C@@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[(2R)-3-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate?
The InChIKey is ZTHFHXGURKNEHS-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H20FNO6S/c1-33-25(30)18-11-9-17(10-12-18)21-23(34(31,32)20-5-3-2-4-6-20)22(28)24(29)27(21)15-16-7-13-19(26)14-8-16/h2-14,21,28H,15H2,1H3/t21-/m1/s1.
What are the key properties of methyl 4-[(2R)-3-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate?
methyl 4-[(2R)-3-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate has a molecular weight of 481.50 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-3-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 95052470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).