3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]-3-oxopropanoic acid

C23H19F3N2O6S — CID 139632063

IUPAC3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]-3-oxopropanoic acid
SMILESCc1cc(C)c(S(=O)(=O)Oc2nc(Nc3ccc(F)cc3F)c(C(=O)CC(=O)O)cc2F)c(C)c1
InChIInChI=1S/C23H19F3N2O6S/c1-11-6-12(2)21(13(3)7-11)35(32,33)34-23-17(26)9-15(19(29)10-20(30)31)22(28-23)27-18-5-4-14(24)8-16(18)25/h4-9H,10H2,1-3H3,(H,27,28)(H,30,31)
InChIKeyOOWISRJPUXFAIW-UHFFFAOYSA-N
MW508.47 g/mol
LogP4.59
Rot. Bonds8

About 3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]-3-oxopropanoic acid

3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]-3-oxopropanoic acid (PubChem CID 139632063) has the molecular formula C23H19F3N2O6S and a molecular weight of 508.47 g/mol. Its IUPAC name is 3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]-3-oxopropanoic acid
PubChem CID139632063
Molecular FormulaC23H19F3N2O6S
Molecular Weight508.47 g/mol
Exact Mass508.09
IUPAC Name3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]-3-oxopropanoic acid
SMILESCc1cc(C)c(S(=O)(=O)Oc2nc(Nc3ccc(F)cc3F)c(C(=O)CC(=O)O)cc2F)c(C)c1
InChIInChI=1S/C23H19F3N2O6S/c1-11-6-12(2)21(13(3)7-11)35(32,33)34-23-17(26)9-15(19(29)10-20(30)31)22(28-23)27-18-5-4-14(24)8-16(18)25/h4-9H,10H2,1-3H3,(H,27,28)(H,30,31)
InChIKeyOOWISRJPUXFAIW-UHFFFAOYSA-N
XLogP4.59
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.47
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]-3-oxopropanoic acid?
The IUPAC name of 3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]-3-oxopropanoic acid (CID 139632063) is 3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]-3-oxopropanoic acid is Cc1cc(C)c(S(=O)(=O)Oc2nc(Nc3ccc(F)cc3F)c(C(=O)CC(=O)O)cc2F)c(C)c1.
What is the InChIKey of 3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]-3-oxopropanoic acid?
The InChIKey is OOWISRJPUXFAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O6S/c1-11-6-12(2)21(13(3)7-11)35(32,33)34-23-17(26)9-15(19(29)10-20(30)31)22(28-23)27-18-5-4-14(24)8-16(18)25/h4-9H,10H2,1-3H3,(H,27,28)(H,30,31).
What are the key properties of 3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]-3-oxopropanoic acid?
3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]-3-oxopropanoic acid has a molecular weight of 508.47 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-difluoroanilino)-5-fluoro-6-(2,4,6-trimethylphenyl)sulfonyloxy-3-pyridinyl]-3-oxopropanoic acid is sourced from PubChem (CID 139632063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).