3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid

C21H15FN2O8S — CID 174786324

IUPAC3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C(F)=C(C(=O)O)C(c3ccc(C#N)cc3)C2(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C21H15FN2O8S/c1-11-2-8-14(9-3-11)33(31,32)24-17(22)15(18(25)26)16(21(24,19(27)28)20(29)30)13-6-4-12(10-23)5-7-13/h2-9,16H,1H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeySRDNEEOSSNJSKO-UHFFFAOYSA-N
MW474.42 g/mol
LogP1.83
Rot. Bonds6

About 3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid

3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid (PubChem CID 174786324) has the molecular formula C21H15FN2O8S and a molecular weight of 474.42 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid.

Molecular Properties

Compound Name3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid
PubChem CID174786324
Molecular FormulaC21H15FN2O8S
Molecular Weight474.42 g/mol
Exact Mass474.05
IUPAC Name3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C(F)=C(C(=O)O)C(c3ccc(C#N)cc3)C2(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C21H15FN2O8S/c1-11-2-8-14(9-3-11)33(31,32)24-17(22)15(18(25)26)16(21(24,19(27)28)20(29)30)13-6-4-12(10-23)5-7-13/h2-9,16H,1H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeySRDNEEOSSNJSKO-UHFFFAOYSA-N
XLogP1.83
TPSA173.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 51.83
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid?
The IUPAC name of 3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid (CID 174786324) is 3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid.
What is the SMILES notation for 3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid?
The canonical SMILES for 3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid is Cc1ccc(S(=O)(=O)N2C(F)=C(C(=O)O)C(c3ccc(C#N)cc3)C2(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid?
The InChIKey is SRDNEEOSSNJSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O8S/c1-11-2-8-14(9-3-11)33(31,32)24-17(22)15(18(25)26)16(21(24,19(27)28)20(29)30)13-6-4-12(10-23)5-7-13/h2-9,16H,1H3,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid?
3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid has a molecular weight of 474.42 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid is sourced from PubChem (CID 174786324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).