[2-(cyclooctylamino)-2-oxoethyl] 2-methylsulfanylbenzoate

C18H25NO3S — CID 2540320

IUPAC[2-(cyclooctylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCC(=O)NC1CCCCCCC1
InChIInChI=1S/C18H25NO3S/c1-23-16-12-8-7-11-15(16)18(21)22-13-17(20)19-14-9-5-3-2-4-6-10-14/h7-8,11-12,14H,2-6,9-10,13H2,1H3,(H,19,20)
InChIKeyPQIAABFFITUAHC-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.79
Rot. Bonds5

About [2-(cyclooctylamino)-2-oxoethyl] 2-methylsulfanylbenzoate

[2-(cyclooctylamino)-2-oxoethyl] 2-methylsulfanylbenzoate (PubChem CID 2540320) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is [2-(cyclooctylamino)-2-oxoethyl] 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(cyclooctylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
PubChem CID2540320
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name[2-(cyclooctylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCC(=O)NC1CCCCCCC1
InChIInChI=1S/C18H25NO3S/c1-23-16-12-8-7-11-15(16)18(21)22-13-17(20)19-14-9-5-3-2-4-6-10-14/h7-8,11-12,14H,2-6,9-10,13H2,1H3,(H,19,20)
InChIKeyPQIAABFFITUAHC-UHFFFAOYSA-N
XLogP3.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(cyclooctylamino)-2-oxoethyl] 2-methylsulfanylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-Oxo-2-(3-phenylpropylamino)ethyl] 3-methylthiophene-2-carboxylate
CID 2099233
[2-(Cyclopentylamino)-2-oxoethyl] benzoate
CID 2346228
[2-(Cyclopentylamino)-2-oxoethyl] 4-ethylbenzoate
CID 2433158
[(2-Phenylethyl)carbamoyl]methyl 3-methylthiophene-2-carboxylate
CID 2436450
[1-[2-(Cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] benzoate
CID 3947743
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-methylsulfanylbenzoate
CID 8934192
methyl 2-[(S)-[(2S)-morpholin-2-yl]-phenylmethyl]sulfanylbenzoate
CID 44457050
[2-(Cyclohexylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2106103
[2-(Ethylcarbamoylamino)-2-oxoethyl] 2-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylbenzoate
CID 2999311
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate
CID 3650132
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4291089
[2-Oxo-2-(pentan-2-ylamino)ethyl] 2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbenzoate
CID 4667775

Frequently Asked Questions

What is the IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 2-methylsulfanylbenzoate?
The IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 2-methylsulfanylbenzoate (CID 2540320) is [2-(cyclooctylamino)-2-oxoethyl] 2-methylsulfanylbenzoate.
What is the SMILES notation for [2-(cyclooctylamino)-2-oxoethyl] 2-methylsulfanylbenzoate?
The canonical SMILES for [2-(cyclooctylamino)-2-oxoethyl] 2-methylsulfanylbenzoate is CSc1ccccc1C(=O)OCC(=O)NC1CCCCCCC1.
What is the InChIKey of [2-(cyclooctylamino)-2-oxoethyl] 2-methylsulfanylbenzoate?
The InChIKey is PQIAABFFITUAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-23-16-12-8-7-11-15(16)18(21)22-13-17(20)19-14-9-5-3-2-4-6-10-14/h7-8,11-12,14H,2-6,9-10,13H2,1H3,(H,19,20).
What are the key properties of [2-(cyclooctylamino)-2-oxoethyl] 2-methylsulfanylbenzoate?
[2-(cyclooctylamino)-2-oxoethyl] 2-methylsulfanylbenzoate has a molecular weight of 335.47 g/mol, XLogP of 3.79, 5 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-methylsulfanylbenzoate is sourced from PubChem (CID 2540320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).