[2-(cyclooctylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate

C19H27NO3S — CID 24979609

IUPAC[2-(cyclooctylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)NC2CCCCCCC2)cc1
InChIInChI=1S/C19H27NO3S/c1-15-9-11-17(12-10-15)24-14-19(22)23-13-18(21)20-16-7-5-3-2-4-6-8-16/h9-12,16H,2-8,13-14H2,1H3,(H,20,21)
InChIKeyQIMVAAJMJBJAIC-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.86
Rot. Bonds6

About [2-(cyclooctylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate

[2-(cyclooctylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate (PubChem CID 24979609) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is [2-(cyclooctylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(cyclooctylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
PubChem CID24979609
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name[2-(cyclooctylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)NC2CCCCCCC2)cc1
InChIInChI=1S/C19H27NO3S/c1-15-9-11-17(12-10-15)24-14-19(22)23-13-18(21)20-16-7-5-3-2-4-6-8-16/h9-12,16H,2-8,13-14H2,1H3,(H,20,21)
InChIKeyQIMVAAJMJBJAIC-UHFFFAOYSA-N
XLogP3.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(Benzylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2357308
[2-(Cycloheptylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24687520
[2-(Cyclopentylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 2353564
2-(Cyclopropylamino)-2-oxoethyl 2-(naphthalen-2-ylthio)acetate
CID 2356473
[2-(Cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2458106
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2525653
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 3888275
[2-Oxo-2-(1-phenylethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 4783453
[2-Oxo-2-(2-phenylethylamino)ethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16496039
[2-(Cyclohexylmethylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
CID 24819842
[1-(Benzylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate
CID 24979100
[2-Oxo-2-(3-phenylpropylamino)ethyl] 2-(4-fluorophenyl)sulfanylacetate
CID 24979827

Frequently Asked Questions

What is the IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
The IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate (CID 24979609) is [2-(cyclooctylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(cyclooctylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-(cyclooctylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)OCC(=O)NC2CCCCCCC2)cc1.
What is the InChIKey of [2-(cyclooctylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
The InChIKey is QIMVAAJMJBJAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-15-9-11-17(12-10-15)24-14-19(22)23-13-18(21)20-16-7-5-3-2-4-6-8-16/h9-12,16H,2-8,13-14H2,1H3,(H,20,21).
What are the key properties of [2-(cyclooctylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
[2-(cyclooctylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate has a molecular weight of 349.50 g/mol, XLogP of 3.86, 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-methylphenyl)sulfanylacetate is sourced from PubChem (CID 24979609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).