[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

C14H16F3N3O6S — CID 46617224

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C14H16F3N3O6S/c1-9-2-4-10(5-3-9)27(24,25)19-6-12(22)26-7-11(21)20-13(23)18-8-14(15,16)17/h2-5,19H,6-8H2,1H3,(H2,18,20,21,23)
InChIKeyQLJRQQCILZOBKW-UHFFFAOYSA-N
MW411.36 g/mol
LogP0.20
Rot. Bonds7

About [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 46617224) has the molecular formula C14H16F3N3O6S and a molecular weight of 411.36 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID46617224
Molecular FormulaC14H16F3N3O6S
Molecular Weight411.36 g/mol
Exact Mass411.07
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C14H16F3N3O6S/c1-9-2-4-10(5-3-9)27(24,25)19-6-12(22)26-7-11(21)20-13(23)18-8-14(15,16)17/h2-5,19H,6-8H2,1H3,(H2,18,20,21,23)
InChIKeyQLJRQQCILZOBKW-UHFFFAOYSA-N
XLogP0.20
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate (CID 46617224) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC(=O)NCC(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is QLJRQQCILZOBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O6S/c1-9-2-4-10(5-3-9)27(24,25)19-6-12(22)26-7-11(21)20-13(23)18-8-14(15,16)17/h2-5,19H,6-8H2,1H3,(H2,18,20,21,23).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 411.36 g/mol, XLogP of 0.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 46617224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).