triethyl 3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate

C27H27FN2O8S — CID 132529415

IUPACtriethyl 3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate
SMILESCCOC(=O)C1=C(F)N(S(=O)(=O)c2ccc(C)cc2)C(C(=O)OCC)(C(=O)OCC)C1c1ccc(C#N)cc1
InChIInChI=1S/C27H27FN2O8S/c1-5-36-24(31)21-22(19-12-10-18(16-29)11-13-19)27(25(32)37-6-2,26(33)38-7-3)30(23(21)28)39(34,35)20-14-8-17(4)9-15-20/h8-15,22H,5-7H2,1-4H3
InChIKeyUSPLQTLYRHSRIJ-UHFFFAOYSA-N
MW558.58 g/mol
LogP3.26
Rot. Bonds9

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

triethyl 3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate (PubChem CID 132529415) has the molecular formula C27H27FN2O8S and a molecular weight of 558.58 g/mol. Its IUPAC name is triethyl 3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate.

Molecular Properties

Compound Nametriethyl 3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate
PubChem CID132529415
Molecular FormulaC27H27FN2O8S
Molecular Weight558.58 g/mol
Exact Mass558.15
IUPAC Nametriethyl 3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate
SMILESCCOC(=O)C1=C(F)N(S(=O)(=O)c2ccc(C)cc2)C(C(=O)OCC)(C(=O)OCC)C1c1ccc(C#N)cc1
InChIInChI=1S/C27H27FN2O8S/c1-5-36-24(31)21-22(19-12-10-18(16-29)11-13-19)27(25(32)37-6-2,26(33)38-7-3)30(23(21)28)39(34,35)20-14-8-17(4)9-15-20/h8-15,22H,5-7H2,1-4H3
InChIKeyUSPLQTLYRHSRIJ-UHFFFAOYSA-N
XLogP3.26
TPSA140.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.58
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

diethyl 4-acetyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate
CID 134854445
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
triethyl 3-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate
CID 141434075
3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid
CID 174786324
5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2,4-tricarboxylic acid
CID 174786325
triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-3H-pyrrole-2,2,4-tricarboxylate
CID 132529416
triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-3H-pyrrole-2,2,4-tricarboxylate
CID 132529418
triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-[4-(2-phenylethynyl)phenyl]-3H-pyrrole-2,2,4-tricarboxylate
CID 132529419

Frequently Asked Questions

What is the IUPAC name of triethyl 3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate?
The IUPAC name of triethyl 3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate (CID 132529415) is triethyl 3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate.
What is the SMILES notation for triethyl 3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate?
The canonical SMILES for triethyl 3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate is CCOC(=O)C1=C(F)N(S(=O)(=O)c2ccc(C)cc2)C(C(=O)OCC)(C(=O)OCC)C1c1ccc(C#N)cc1.
What is the InChIKey of triethyl 3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate?
The InChIKey is USPLQTLYRHSRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O8S/c1-5-36-24(31)21-22(19-12-10-18(16-29)11-13-19)27(25(32)37-6-2,26(33)38-7-3)30(23(21)28)39(34,35)20-14-8-17(4)9-15-20/h8-15,22H,5-7H2,1-4H3.
What are the key properties of triethyl 3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate?
triethyl 3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate has a molecular weight of 558.58 g/mol, XLogP of 3.26, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate is sourced from PubChem (CID 132529415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).