[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate

C23H19F3N2O8S — CID 2387173

IUPAC[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)Nc3ccc(OC(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C23H19F3N2O8S/c1-34-16-6-4-15(5-7-16)28-37(32,33)18-10-11-20(29)19(12-18)22(31)35-13-21(30)27-14-2-8-17(9-3-14)36-23(24,25)26/h2-12,28-29H,13H2,1H3,(H,27,30)
InChIKeyVVTYJGYMUDSJMV-UHFFFAOYSA-N
MW540.47 g/mol
LogP3.90
Rot. Bonds9

About [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate (PubChem CID 2387173) has the molecular formula C23H19F3N2O8S and a molecular weight of 540.47 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate
PubChem CID2387173
Molecular FormulaC23H19F3N2O8S
Molecular Weight540.47 g/mol
Exact Mass540.08
IUPAC Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)Nc3ccc(OC(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C23H19F3N2O8S/c1-34-16-6-4-15(5-7-16)28-37(32,33)18-10-11-20(29)19(12-18)22(31)35-13-21(30)27-14-2-8-17(9-3-14)36-23(24,25)26/h2-12,28-29H,13H2,1H3,(H,27,30)
InChIKeyVVTYJGYMUDSJMV-UHFFFAOYSA-N
XLogP3.90
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.47
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 2455569
[2-(4-methoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7994064
[2-[4-(diethylamino)anilino]-2-oxoethyl] 5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzoate
CID 4646786
[2-(4-methoxyanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18085306
[2-(4-methoxyanilino)-2-oxoethyl] 4-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 2369538
2-(4-methoxyphenoxy)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2711310
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]benzoate
CID 2553219
[2-(4-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42967784
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3,5-dimethylbenzoate
CID 8012367
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-methoxybenzoate
CID 2510265
[2-(4-acetamidoanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 3586596
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 5,7-dimethoxy-1H-indole-2-carboxylate
CID 46531869

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate (CID 2387173) is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate is COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)Nc3ccc(OC(F)(F)F)cc3)c2)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate?
The InChIKey is VVTYJGYMUDSJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O8S/c1-34-16-6-4-15(5-7-16)28-37(32,33)18-10-11-20(29)19(12-18)22(31)35-13-21(30)27-14-2-8-17(9-3-14)36-23(24,25)26/h2-12,28-29H,13H2,1H3,(H,27,30).
What are the key properties of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate?
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate has a molecular weight of 540.47 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2387173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).