[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate

C18H17F3N2O5S — CID 18205594

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate
SMILESO=C(COC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F)NCCc1ccccc1
InChIInChI=1S/C18H17F3N2O5S/c19-13-6-7-14(18(21)17(13)20)29(26,27)23-10-16(25)28-11-15(24)22-9-8-12-4-2-1-3-5-12/h1-7,23H,8-11H2,(H,22,24)
InChIKeyVXZQJLWKKLHXOQ-UHFFFAOYSA-N
MW430.40 g/mol
LogP1.28
Rot. Bonds9

About [2-oxo-2-(2-phenylethylamino)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate

[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate (PubChem CID 18205594) has the molecular formula C18H17F3N2O5S and a molecular weight of 430.40 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate
PubChem CID18205594
Molecular FormulaC18H17F3N2O5S
Molecular Weight430.40 g/mol
Exact Mass430.08
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate
SMILESO=C(COC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F)NCCc1ccccc1
InChIInChI=1S/C18H17F3N2O5S/c19-13-6-7-14(18(21)17(13)20)29(26,27)23-10-16(25)28-11-15(24)22-9-8-12-4-2-1-3-5-12/h1-7,23H,8-11H2,(H,22,24)
InChIKeyVXZQJLWKKLHXOQ-UHFFFAOYSA-N
XLogP1.28
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 798105
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[2-(Benzhydrylamino)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
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1-[2-(Trifluoromethyl)phenyl]sulfonyl-4-piperidinecarboxylic acid [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] ester
CID 4831290
[2-(cyclohexylamino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 11834464
N-{[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl}-N'-(2-phenylethyl)ethanediamide
CID 16194546
[(1-Phenylethyl)carbamoyl]methyl 2-(2-phenylethenesulfonamido)acetate
CID 16332908
[2-Oxo-2-(2-phenylethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16496039
N1-((3-((2,5-difluorophenyl)sulfonyl)oxazolidin-2-yl)methyl)-N2-(4-sulfamoylphenethyl)oxalamide
CID 18561462
N1-((3-((2,5-difluorophenyl)sulfonyl)oxazolidin-2-yl)methyl)-N2-phenethyloxalamide
CID 18561466
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 24685902
[2-Oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2394606

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate (CID 18205594) is [2-oxo-2-(2-phenylethylamino)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate is O=C(COC(=O)CNS(=O)(=O)c1ccc(F)c(F)c1F)NCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate?
The InChIKey is VXZQJLWKKLHXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O5S/c19-13-6-7-14(18(21)17(13)20)29(26,27)23-10-16(25)28-11-15(24)22-9-8-12-4-2-1-3-5-12/h1-7,23H,8-11H2,(H,22,24).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate?
[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate has a molecular weight of 430.40 g/mol, XLogP of 1.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 2-[(2,3,4-trifluorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 18205594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).