[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate

C19H19F3N2O6S — CID 2091904

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C19H19F3N2O6S/c1-24(15-5-3-4-6-16(15)29-2)31(27,28)14-9-7-13(8-10-14)18(26)30-11-17(25)23-12-19(20,21)22/h3-10H,11-12H2,1-2H3,(H,23,25)
InChIKeySOCLLRGXVNLMEV-UHFFFAOYSA-N
MW460.43 g/mol
LogP2.36
Rot. Bonds8

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate (PubChem CID 2091904) has the molecular formula C19H19F3N2O6S and a molecular weight of 460.43 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
PubChem CID2091904
Molecular FormulaC19H19F3N2O6S
Molecular Weight460.43 g/mol
Exact Mass460.09
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C19H19F3N2O6S/c1-24(15-5-3-4-6-16(15)29-2)31(27,28)14-9-7-13(8-10-14)18(26)30-11-17(25)23-12-19(20,21)22/h3-10H,11-12H2,1-2H3,(H,23,25)
InChIKeySOCLLRGXVNLMEV-UHFFFAOYSA-N
XLogP2.36
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate (CID 2091904) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate is COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The InChIKey is SOCLLRGXVNLMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O6S/c1-24(15-5-3-4-6-16(15)29-2)31(27,28)14-9-7-13(8-10-14)18(26)30-11-17(25)23-12-19(20,21)22/h3-10H,11-12H2,1-2H3,(H,23,25).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate has a molecular weight of 460.43 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 2091904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).