[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-(diethylsulfamoyl)benzoate

C19H17F5N2O5S — CID 2557746

IUPAC[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C19H17F5N2O5S/c1-3-26(4-2)32(29,30)11-7-5-10(6-8-11)19(28)31-9-12(27)25-18-16(23)14(21)13(20)15(22)17(18)24/h5-8H,3-4,9H2,1-2H3,(H,25,27)
InChIKeyJVWJMFJPNLHPMA-UHFFFAOYSA-N
MW480.41 g/mol
LogP3.21
Rot. Bonds8

About [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-(diethylsulfamoyl)benzoate

[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-(diethylsulfamoyl)benzoate (PubChem CID 2557746) has the molecular formula C19H17F5N2O5S and a molecular weight of 480.41 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-(diethylsulfamoyl)benzoate
PubChem CID2557746
Molecular FormulaC19H17F5N2O5S
Molecular Weight480.41 g/mol
Exact Mass480.08
IUPAC Name[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C19H17F5N2O5S/c1-3-26(4-2)32(29,30)11-7-5-10(6-8-11)19(28)31-9-12(27)25-18-16(23)14(21)13(20)15(22)17(18)24/h5-8H,3-4,9H2,1-2H3,(H,25,27)
InChIKeyJVWJMFJPNLHPMA-UHFFFAOYSA-N
XLogP3.21
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2-anilino-2-oxoethyl) 4-(diethylsulfamoyl)benzoate
CID 2557673
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 55314654
[2-(ethylamino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2364687
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2373388
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557753
[2-(2-chloroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557633
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557279
butyl 4-[[2-[4-(diethylsulfamoyl)benzoyl]oxyacetyl]amino]benzoate
CID 55314415
[2-(2-acetylanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557443
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557649
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 9338816
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 7377113

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-(diethylsulfamoyl)benzoate (CID 2557746) is [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-(diethylsulfamoyl)benzoate?
The InChIKey is JVWJMFJPNLHPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5N2O5S/c1-3-26(4-2)32(29,30)11-7-5-10(6-8-11)19(28)31-9-12(27)25-18-16(23)14(21)13(20)15(22)17(18)24/h5-8H,3-4,9H2,1-2H3,(H,25,27).
What are the key properties of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-(diethylsulfamoyl)benzoate?
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-(diethylsulfamoyl)benzoate has a molecular weight of 480.41 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 4-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2557746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).