[2-(cyclooctylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

C20H28BrNO3S — CID 2345836

IUPAC[2-(cyclooctylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCC(=O)NC2CCCCCCC2)c(C)cc1Br
InChIInChI=1S/C20H28BrNO3S/c1-14-11-18(15(2)10-17(14)21)26-13-20(24)25-12-19(23)22-16-8-6-4-3-5-7-9-16/h10-11,16H,3-9,12-13H2,1-2H3,(H,22,23)
InChIKeyYXSWNDDSWQEUSH-UHFFFAOYSA-N
MW442.42 g/mol
LogP4.93
Rot. Bonds6

About [2-(cyclooctylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

[2-(cyclooctylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (PubChem CID 2345836) has the molecular formula C20H28BrNO3S and a molecular weight of 442.42 g/mol. Its IUPAC name is [2-(cyclooctylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(cyclooctylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
PubChem CID2345836
Molecular FormulaC20H28BrNO3S
Molecular Weight442.42 g/mol
Exact Mass441.10
IUPAC Name[2-(cyclooctylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCC(=O)NC2CCCCCCC2)c(C)cc1Br
InChIInChI=1S/C20H28BrNO3S/c1-14-11-18(15(2)10-17(14)21)26-13-20(24)25-12-19(23)22-16-8-6-4-3-5-7-9-16/h10-11,16H,3-9,12-13H2,1-2H3,(H,22,23)
InChIKeyYXSWNDDSWQEUSH-UHFFFAOYSA-N
XLogP4.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(Cyclopropylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2344714
[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-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 24979518
[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-[(4-Methylphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2406441
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 4133130
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 4374017
(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

Frequently Asked Questions

What is the IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (CID 2345836) is [2-(cyclooctylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(cyclooctylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-(cyclooctylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is Cc1cc(SCC(=O)OCC(=O)NC2CCCCCCC2)c(C)cc1Br.
What is the InChIKey of [2-(cyclooctylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is YXSWNDDSWQEUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrNO3S/c1-14-11-18(15(2)10-17(14)21)26-13-20(24)25-12-19(23)22-16-8-6-4-3-5-7-9-16/h10-11,16H,3-9,12-13H2,1-2H3,(H,22,23).
What are the key properties of [2-(cyclooctylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
[2-(cyclooctylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 442.42 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclooctylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 2345836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).