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

C26H22ClNO6S — CID 95052604

IUPACmethyl 4-[(2S)-1-[(4-chlorophenyl)methyl]-4-hydroxy-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)N2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H22ClNO6S/c1-16-3-13-21(14-4-16)35(32,33)24-22(18-7-9-19(10-8-18)26(31)34-2)28(25(30)23(24)29)15-17-5-11-20(27)12-6-17/h3-14,22,29H,15H2,1-2H3/t22-/m0/s1
InChIKeyUBUGWLNVYZFFKC-QFIPXVFZSA-N
MW511.98 g/mol
LogP4.76
Rot. Bonds6

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

methyl 4-[(2S)-1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate (PubChem CID 95052604) has the molecular formula C26H22ClNO6S and a molecular weight of 511.98 g/mol. Its IUPAC name is methyl 4-[(2S)-1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate
PubChem CID95052604
Molecular FormulaC26H22ClNO6S
Molecular Weight511.98 g/mol
Exact Mass511.09
IUPAC Namemethyl 4-[(2S)-1-[(4-chlorophenyl)methyl]-4-hydroxy-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)N2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H22ClNO6S/c1-16-3-13-21(14-4-16)35(32,33)24-22(18-7-9-19(10-8-18)26(31)34-2)28(25(30)23(24)29)15-17-5-11-20(27)12-6-17/h3-14,22,29H,15H2,1-2H3/t22-/m0/s1
InChIKeyUBUGWLNVYZFFKC-QFIPXVFZSA-N
XLogP4.76
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.98
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(2R)-1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate
CID 95052603
1-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 53017794
1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 53017800
methyl 4-[(2R)-3-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
CID 95052470
methyl 4-[4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate
CID 53017803
(2S)-2-(4-fluorophenyl)-4-hydroxy-1-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 95052566
2-(4-chlorophenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 53017801
(2S)-1-benzyl-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyrrol-5-one
CID 95052540
(2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-2H-pyrrol-5-one
CID 95052584
3-(benzenesulfonyl)-1-[(4-chlorophenyl)methyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 53017709
(2S)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 30845141
methyl 4-[3-(benzenesulfonyl)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
CID 53017722

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[(2S)-1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate (CID 95052604) is methyl 4-[(2S)-1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S)-1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2S)-1-[(4-chlorophenyl)methyl]-4-hydroxy-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)N2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[(2S)-1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate?
The InChIKey is UBUGWLNVYZFFKC-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H22ClNO6S/c1-16-3-13-21(14-4-16)35(32,33)24-22(18-7-9-19(10-8-18)26(31)34-2)28(25(30)23(24)29)15-17-5-11-20(27)12-6-17/h3-14,22,29H,15H2,1-2H3/t22-/m0/s1.
What are the key properties of methyl 4-[(2S)-1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate?
methyl 4-[(2S)-1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate has a molecular weight of 511.98 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-1-[(4-chlorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 95052604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).