[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate

C19H13F3N2O6S2 — CID 2381830

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
SMILESO=C(COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H13F3N2O6S2/c20-12-4-5-13(18(22)17(12)21)23-15(26)9-30-19(27)11-8-10(3-6-14(11)25)24-32(28,29)16-2-1-7-31-16/h1-8,24-25H,9H2,(H,23,26)
InChIKeyLUHCCUSVUMCFAE-UHFFFAOYSA-N
MW486.45 g/mol
LogP3.47
Rot. Bonds7

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 2381830) has the molecular formula C19H13F3N2O6S2 and a molecular weight of 486.45 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID2381830
Molecular FormulaC19H13F3N2O6S2
Molecular Weight486.45 g/mol
Exact Mass486.02
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
SMILESO=C(COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H13F3N2O6S2/c20-12-4-5-13(18(22)17(12)21)23-15(26)9-30-19(27)11-8-10(3-6-14(11)25)24-32(28,29)16-2-1-7-31-16/h1-8,24-25H,9H2,(H,23,26)
InChIKeyLUHCCUSVUMCFAE-UHFFFAOYSA-N
XLogP3.47
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate (CID 2381830) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate is O=C(COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is LUHCCUSVUMCFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O6S2/c20-12-4-5-13(18(22)17(12)21)23-15(26)9-30-19(27)11-8-10(3-6-14(11)25)24-32(28,29)16-2-1-7-31-16/h1-8,24-25H,9H2,(H,23,26).
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 486.45 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 2381830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).