[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate

C15H19F3N2O5S — CID 4040197

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NCC(F)(F)F
InChIInChI=1S/C15H19F3N2O5S/c1-10(2)13(20-26(23,24)11-6-4-3-5-7-11)14(22)25-8-12(21)19-9-15(16,17)18/h3-7,10,13,20H,8-9H2,1-2H3,(H,19,21)
InChIKeyYTCDTIWKDMXHKI-UHFFFAOYSA-N
MW396.39 g/mol
LogP1.21
Rot. Bonds8

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate (PubChem CID 4040197) has the molecular formula C15H19F3N2O5S and a molecular weight of 396.39 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
PubChem CID4040197
Molecular FormulaC15H19F3N2O5S
Molecular Weight396.39 g/mol
Exact Mass396.10
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NCC(F)(F)F
InChIInChI=1S/C15H19F3N2O5S/c1-10(2)13(20-26(23,24)11-6-4-3-5-7-11)14(22)25-8-12(21)19-9-15(16,17)18/h3-7,10,13,20H,8-9H2,1-2H3,(H,19,21)
InChIKeyYTCDTIWKDMXHKI-UHFFFAOYSA-N
XLogP1.21
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606177
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848214
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 4687481
[2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606384
[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606354
[2-(2-bromoanilino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606546
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 3298855
[2-(2-ethoxyanilino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606423
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 4543099
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606415
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2530360
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2415202

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate (CID 4040197) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate is CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate?
The InChIKey is YTCDTIWKDMXHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O5S/c1-10(2)13(20-26(23,24)11-6-4-3-5-7-11)14(22)25-8-12(21)19-9-15(16,17)18/h3-7,10,13,20H,8-9H2,1-2H3,(H,19,21).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate has a molecular weight of 396.39 g/mol, XLogP of 1.21, 8 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] 2-(benzenesulfonamido)-3-methylbutanoate is sourced from PubChem (CID 4040197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).