diethyl 4-acetyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate

C25H26FNO7S — CID 134854445

IUPACdiethyl 4-acetyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccccc2)C(C(C)=O)=C(F)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H26FNO7S/c1-5-33-23(29)25(24(30)34-6-2)21(18-10-8-7-9-11-18)20(17(4)28)22(26)27(25)35(31,32)19-14-12-16(3)13-15-19/h7-15,21H,5-6H2,1-4H3
InChIKeyHMVNXFBNTSTYGT-UHFFFAOYSA-N
MW503.55 g/mol
LogP3.42
Rot. Bonds8

About diethyl 4-acetyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate

diethyl 4-acetyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate (PubChem CID 134854445) has the molecular formula C25H26FNO7S and a molecular weight of 503.55 g/mol. Its IUPAC name is diethyl 4-acetyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-acetyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate
PubChem CID134854445
Molecular FormulaC25H26FNO7S
Molecular Weight503.55 g/mol
Exact Mass503.14
IUPAC Namediethyl 4-acetyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccccc2)C(C(C)=O)=C(F)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H26FNO7S/c1-5-33-23(29)25(24(30)34-6-2)21(18-10-8-7-9-11-18)20(17(4)28)22(26)27(25)35(31,32)19-14-12-16(3)13-15-19/h7-15,21H,5-6H2,1-4H3
InChIKeyHMVNXFBNTSTYGT-UHFFFAOYSA-N
XLogP3.42
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

diethyl (3R)-4-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate
CID 134954871
triethyl 3-(4-chlorophenyl)-5-fluoro-1-tosyl-1H-pyrrole-2,2,4(3H)-tricarboxylate
CID 139187022
triethyl 3-(4-chlorophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate
CID 132529412
triethyl 3-(2-chlorophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate
CID 132529413
triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2,4-tricarboxylate
CID 132529417
triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3H-pyrrole-2,2,4-tricarboxylate
CID 132529422
diethyl 4-benzoyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate
CID 132529424
triethyl 3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate
CID 141434075
5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2,4-tricarboxylic acid
CID 174786325
dimethyl (3R)-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2,2-dicarboxylate
CID 102129989
ethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 139050405
triethyl 3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate
CID 132529415

Frequently Asked Questions

What is the IUPAC name of diethyl 4-acetyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate?
The IUPAC name of diethyl 4-acetyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate (CID 134854445) is diethyl 4-acetyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate.
What is the SMILES notation for diethyl 4-acetyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate?
The canonical SMILES for diethyl 4-acetyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(c2ccccc2)C(C(C)=O)=C(F)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of diethyl 4-acetyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate?
The InChIKey is HMVNXFBNTSTYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO7S/c1-5-33-23(29)25(24(30)34-6-2)21(18-10-8-7-9-11-18)20(17(4)28)22(26)27(25)35(31,32)19-14-12-16(3)13-15-19/h7-15,21H,5-6H2,1-4H3.
What are the key properties of diethyl 4-acetyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate?
diethyl 4-acetyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate has a molecular weight of 503.55 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-acetyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate is sourced from PubChem (CID 134854445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).