[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

C17H22BrNO4S — CID 4133130

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCC(=O)NCC2CCCO2)c(C)cc1Br
InChIInChI=1S/C17H22BrNO4S/c1-11-7-15(12(2)6-14(11)18)24-10-17(21)23-9-16(20)19-8-13-4-3-5-22-13/h6-7,13H,3-5,8-10H2,1-2H3,(H,19,20)
InChIKeyASYZLBIEPVJEGA-UHFFFAOYSA-N
MW416.34 g/mol
LogP3.00
Rot. Bonds7

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (PubChem CID 4133130) has the molecular formula C17H22BrNO4S and a molecular weight of 416.34 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
PubChem CID4133130
Molecular FormulaC17H22BrNO4S
Molecular Weight416.34 g/mol
Exact Mass415.05
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCC(=O)NCC2CCCO2)c(C)cc1Br
InChIInChI=1S/C17H22BrNO4S/c1-11-7-15(12(2)6-14(11)18)24-10-17(21)23-9-16(20)19-8-13-4-3-5-22-13/h6-7,13H,3-5,8-10H2,1-2H3,(H,19,20)
InChIKeyASYZLBIEPVJEGA-UHFFFAOYSA-N
XLogP3.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-Oxo-2-(1-phenylethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 5006677
[2-(Cyclopentylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 5092679
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 4983593
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 7788748
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 2343724
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 2388103
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 4845179
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 2343457
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 2343458
[2-(Cycloheptylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2344706
[2-(Cyclooctylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 2345836
[2-(Cyclohexylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2346166

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (CID 4133130) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is Cc1cc(SCC(=O)OCC(=O)NCC2CCCO2)c(C)cc1Br.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is ASYZLBIEPVJEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO4S/c1-11-7-15(12(2)6-14(11)18)24-10-17(21)23-9-16(20)19-8-13-4-3-5-22-13/h6-7,13H,3-5,8-10H2,1-2H3,(H,19,20).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 416.34 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 4133130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).