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

C25H24FNO6S — CID 141434078

IUPACdiethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-phenylethynyl)-3H-pyrrole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(C#Cc2ccccc2)C=C(F)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H24FNO6S/c1-4-32-23(28)25(24(29)33-5-2)20(14-13-19-9-7-6-8-10-19)17-22(26)27(25)34(30,31)21-15-11-18(3)12-16-21/h6-12,15-17,20H,4-5H2,1-3H3
InChIKeyQGYWGLZPPKZJQT-UHFFFAOYSA-N
MW485.53 g/mol
LogP3.34
Rot. Bonds6

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

diethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-phenylethynyl)-3H-pyrrole-2,2-dicarboxylate (PubChem CID 141434078) has the molecular formula C25H24FNO6S and a molecular weight of 485.53 g/mol. Its IUPAC name is diethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-phenylethynyl)-3H-pyrrole-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-phenylethynyl)-3H-pyrrole-2,2-dicarboxylate
PubChem CID141434078
Molecular FormulaC25H24FNO6S
Molecular Weight485.53 g/mol
Exact Mass485.13
IUPAC Namediethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-phenylethynyl)-3H-pyrrole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(C#Cc2ccccc2)C=C(F)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H24FNO6S/c1-4-32-23(28)25(24(29)33-5-2)20(14-13-19-9-7-6-8-10-19)17-22(26)27(25)34(30,31)21-15-11-18(3)12-16-21/h6-12,15-17,20H,4-5H2,1-3H3
InChIKeyQGYWGLZPPKZJQT-UHFFFAOYSA-N
XLogP3.34
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-4-(2-phenylethynyl)-3H-pyrrole-2,2-dicarboxylate
CID 132529423
ethyl (2S)-2-[hex-1-ynyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate
CID 177855416
ethyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonyl-(2-phenylethynyl)amino]butanoate
CID 177855417
diethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2-dicarboxylate
CID 141434089

Frequently Asked Questions

What is the IUPAC name of diethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-phenylethynyl)-3H-pyrrole-2,2-dicarboxylate?
The IUPAC name of diethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-phenylethynyl)-3H-pyrrole-2,2-dicarboxylate (CID 141434078) is diethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-phenylethynyl)-3H-pyrrole-2,2-dicarboxylate.
What is the SMILES notation for diethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-phenylethynyl)-3H-pyrrole-2,2-dicarboxylate?
The canonical SMILES for diethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-phenylethynyl)-3H-pyrrole-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(C#Cc2ccccc2)C=C(F)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of diethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-phenylethynyl)-3H-pyrrole-2,2-dicarboxylate?
The InChIKey is QGYWGLZPPKZJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO6S/c1-4-32-23(28)25(24(29)33-5-2)20(14-13-19-9-7-6-8-10-19)17-22(26)27(25)34(30,31)21-15-11-18(3)12-16-21/h6-12,15-17,20H,4-5H2,1-3H3.
What are the key properties of diethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-phenylethynyl)-3H-pyrrole-2,2-dicarboxylate?
diethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-phenylethynyl)-3H-pyrrole-2,2-dicarboxylate has a molecular weight of 485.53 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-phenylethynyl)-3H-pyrrole-2,2-dicarboxylate is sourced from PubChem (CID 141434078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).