methyl 4-[(2S)-4-hydroxy-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate

C26H23NO7S — CID 30845007

IUPACmethyl 4-[(2S)-4-hydroxy-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H23NO7S/c1-16-4-14-21(15-5-16)35(31,32)24-22(17-6-8-18(9-7-17)26(30)34-3)27(25(29)23(24)28)19-10-12-20(33-2)13-11-19/h4-15,22,28H,1-3H3/t22-/m0/s1
InChIKeyOBNAKOJNFHXKKP-QFIPXVFZSA-N
MW493.54 g/mol
LogP4.12
Rot. Bonds6

About methyl 4-[(2S)-4-hydroxy-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate

methyl 4-[(2S)-4-hydroxy-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate (PubChem CID 30845007) has the molecular formula C26H23NO7S and a molecular weight of 493.54 g/mol. Its IUPAC name is methyl 4-[(2S)-4-hydroxy-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-4-hydroxy-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate
PubChem CID30845007
Molecular FormulaC26H23NO7S
Molecular Weight493.54 g/mol
Exact Mass493.12
IUPAC Namemethyl 4-[(2S)-4-hydroxy-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H23NO7S/c1-16-4-14-21(15-5-16)35(31,32)24-22(17-6-8-18(9-7-17)26(30)34-3)27(25(29)23(24)28)19-10-12-20(33-2)13-11-19/h4-15,22,28H,1-3H3/t22-/m0/s1
InChIKeyOBNAKOJNFHXKKP-QFIPXVFZSA-N
XLogP4.12
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(2S)-4-hydroxy-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate with MolForge

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Related Compounds

(2R)-3-(benzenesulfonyl)-4-hydroxy-1,2-bis(4-methylphenyl)-2H-pyrrol-5-one
CID 95052259
(2R)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1,2-diphenyl-2H-pyrrol-5-one
CID 1108919
3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 2868511
methyl 4-[3-(benzenesulfonyl)-1-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
CID 53017618
(2R)-2-(4-ethoxyphenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 95052535
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-[4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate
CID 53017803
1-(4-chlorophenyl)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 53017617
(2R)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-phenyl-2H-pyrrol-5-one
CID 95052476
methyl 2-[(2R)-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2-phenyl-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 31646797
2-(4-ethylphenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 53017761

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-4-hydroxy-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[(2S)-4-hydroxy-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate (CID 30845007) is methyl 4-[(2S)-4-hydroxy-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S)-4-hydroxy-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2S)-4-hydroxy-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate is COC(=O)c1ccc([C@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(OC)cc2)cc1.
What is the InChIKey of methyl 4-[(2S)-4-hydroxy-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate?
The InChIKey is OBNAKOJNFHXKKP-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H23NO7S/c1-16-4-14-21(15-5-16)35(31,32)24-22(17-6-8-18(9-7-17)26(30)34-3)27(25(29)23(24)28)19-10-12-20(33-2)13-11-19/h4-15,22,28H,1-3H3/t22-/m0/s1.
What are the key properties of methyl 4-[(2S)-4-hydroxy-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate?
methyl 4-[(2S)-4-hydroxy-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate has a molecular weight of 493.54 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-4-hydroxy-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 30845007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).