methyl 4-methoxy-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-3-carboxylate

C21H21NO6S — CID 10693187

IUPACmethyl 4-methoxy-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(OC)C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(C)cc1
InChIInChI=1S/C21H21NO6S/c1-13-5-9-15(10-6-13)18-17(21(24)28-4)19(27-3)20(23)22(18)29(25,26)16-11-7-14(2)8-12-16/h5-12,18H,1-4H3
InChIKeyRPAITKXSAVIHHT-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.65
Rot. Bonds5

About methyl 4-methoxy-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-methoxy-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 10693187) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is methyl 4-methoxy-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methoxy-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID10693187
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Namemethyl 4-methoxy-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(OC)C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(C)cc1
InChIInChI=1S/C21H21NO6S/c1-13-5-9-15(10-6-13)18-17(21(24)28-4)19(27-3)20(23)22(18)29(25,26)16-11-7-14(2)8-12-16/h5-12,18H,1-4H3
InChIKeyRPAITKXSAVIHHT-UHFFFAOYSA-N
XLogP2.65
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 42644994
2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940992
methyl (3aS)-2-ethoxy-1-methyl-4-(4-methylphenyl)sulfonyl-3aH-cyclopenta[b]indole-3-carboxylate
CID 132552350
(3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 102078400
5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940995
methyl 4-[(2S)-4-hydroxy-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate
CID 30845007
methyl (2R,6R)-6-(4-tert-butylphenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 70789463
methyl 4-[4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate
CID 53017803
dimethyl 4-butyl-3-iodo-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridine-5,6-dicarboxylate
CID 71661739
methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-methoxy-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-3-carboxylate (CID 10693187) is methyl 4-methoxy-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-methoxy-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-methoxy-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(OC)C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(C)cc1.
What is the InChIKey of methyl 4-methoxy-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is RPAITKXSAVIHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-13-5-9-15(10-6-13)18-17(21(24)28-4)19(27-3)20(23)22(18)29(25,26)16-11-7-14(2)8-12-16/h5-12,18H,1-4H3.
What are the key properties of methyl 4-methoxy-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-methoxy-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 10693187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).