[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate

C20H18F3N3O6S — CID 4857752

IUPAC[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C20H18F3N3O6S/c1-20(2)19(29)25-12-5-3-4-6-13(12)26(20)15(27)10-32-16(28)9-24-33(30,31)14-8-7-11(21)17(22)18(14)23/h3-8,24H,9-10H2,1-2H3,(H,25,29)
InChIKeyLINHSJPCXCBHOC-UHFFFAOYSA-N
MW485.44 g/mol
LogP1.69
Rot. Bonds6

About [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate

[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate (PubChem CID 4857752) has the molecular formula C20H18F3N3O6S and a molecular weight of 485.44 g/mol. Its IUPAC name is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate
PubChem CID4857752
Molecular FormulaC20H18F3N3O6S
Molecular Weight485.44 g/mol
Exact Mass485.09
IUPAC Name[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C20H18F3N3O6S/c1-20(2)19(29)25-12-5-3-4-6-13(12)26(20)15(27)10-32-16(28)9-24-33(30,31)14-8-7-11(21)17(22)18(14)23/h3-8,24H,9-10H2,1-2H3,(H,25,29)
InChIKeyLINHSJPCXCBHOC-UHFFFAOYSA-N
XLogP1.69
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.44
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate?
The IUPAC name of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate (CID 4857752) is [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate is CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate?
The InChIKey is LINHSJPCXCBHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O6S/c1-20(2)19(29)25-12-5-3-4-6-13(12)26(20)15(27)10-32-16(28)9-24-33(30,31)14-8-7-11(21)17(22)18(14)23/h3-8,24H,9-10H2,1-2H3,(H,25,29).
What are the key properties of [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate?
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate has a molecular weight of 485.44 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 4857752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).