[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate

C18H17F3N2O5S — CID 2511770

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)NCC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H17F3N2O5S/c1-12-2-6-14(7-3-12)23-29(26,27)15-8-4-13(5-9-15)17(25)28-10-16(24)22-11-18(19,20)21/h2-9,23H,10-11H2,1H3,(H,22,24)
InChIKeyPJGBYFUQBNPUMZ-UHFFFAOYSA-N
MW430.40 g/mol
LogP2.63
Rot. Bonds7

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 2511770) has the molecular formula C18H17F3N2O5S and a molecular weight of 430.40 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
PubChem CID2511770
Molecular FormulaC18H17F3N2O5S
Molecular Weight430.40 g/mol
Exact Mass430.08
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)NCC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H17F3N2O5S/c1-12-2-6-14(7-3-12)23-29(26,27)15-8-4-13(5-9-15)17(25)28-10-16(24)22-11-18(19,20)21/h2-9,23H,10-11H2,1H3,(H,22,24)
InChIKeyPJGBYFUQBNPUMZ-UHFFFAOYSA-N
XLogP2.63
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-amino-2-oxoethyl) 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2511957
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 42967803
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 29169339
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2512361
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2511945
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-acetamidobenzoate
CID 7949725
phenacyl 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 46675318
[2-oxo-2-(propylamino)ethyl] 4-[(4-fluorophenyl)sulfamoyl]benzoate
CID 9329423
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 16595727
[2-(methylamino)-2-oxoethyl] 4-[(4-acetylphenyl)sulfonylamino]benzoate
CID 7741002
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-hydroxybenzoate
CID 2624735

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate (CID 2511770) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate is Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)NCC(F)(F)F)cc2)cc1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is PJGBYFUQBNPUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O5S/c1-12-2-6-14(7-3-12)23-29(26,27)15-8-4-13(5-9-15)17(25)28-10-16(24)22-11-18(19,20)21/h2-9,23H,10-11H2,1H3,(H,22,24).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 430.40 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2511770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).