[2-(3,4-difluoroanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate

C19H14F2N2O6S2 — CID 25041255

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
SMILESO=C(COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H14F2N2O6S2/c20-14-5-3-11(9-15(14)21)22-17(25)10-29-19(26)13-8-12(4-6-16(13)24)23-31(27,28)18-2-1-7-30-18/h1-9,23-24H,10H2,(H,22,25)
InChIKeyXCFPFONSVQYARC-UHFFFAOYSA-N
MW468.46 g/mol
LogP3.33
Rot. Bonds7

About [2-(3,4-difluoroanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate

[2-(3,4-difluoroanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 25041255) has the molecular formula C19H14F2N2O6S2 and a molecular weight of 468.46 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID25041255
Molecular FormulaC19H14F2N2O6S2
Molecular Weight468.46 g/mol
Exact Mass468.03
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
SMILESO=C(COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H14F2N2O6S2/c20-14-5-3-11(9-15(14)21)22-17(25)10-29-19(26)13-8-12(4-6-16(13)24)23-31(27,28)18-2-1-7-30-18/h1-9,23-24H,10H2,(H,22,25)
InChIKeyXCFPFONSVQYARC-UHFFFAOYSA-N
XLogP3.33
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
CID 25035059
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 16539393
[2-(azepan-1-yl)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
CID 25045245
[2-oxo-2-(4-phenylphenyl)ethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
CID 25041776
[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate
CID 4157813
[2-(3,4-difluoroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 3687826
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25036748
[2-(3,5-dichloroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25039023
[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate
CID 25044074
[2-oxo-2-(4-phenylphenyl)ethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate
CID 25042549
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18075540
[2-(4-nitroanilino)-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 4255164

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate (CID 25041255) is [2-(3,4-difluoroanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate is O=C(COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O)Nc1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is XCFPFONSVQYARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O6S2/c20-14-5-3-11(9-15(14)21)22-17(25)10-29-19(26)13-8-12(4-6-16(13)24)23-31(27,28)18-2-1-7-30-18/h1-9,23-24H,10H2,(H,22,25).
What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate?
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 468.46 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-2-oxoethyl] 2-hydroxy-5-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 25041255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).