[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate

C17H23NO3S — CID 16543862

IUPAC[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCC(=O)NC1CCC(C)CC1
InChIInChI=1S/C17H23NO3S/c1-12-7-9-13(10-8-12)18-16(19)11-21-17(20)14-5-3-4-6-15(14)22-2/h3-6,12-13H,7-11H2,1-2H3,(H,18,19)
InChIKeyBCXLMBNPTGLFKJ-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.26
Rot. Bonds5

About [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate

[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate (PubChem CID 16543862) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate
PubChem CID16543862
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCC(=O)NC1CCC(C)CC1
InChIInChI=1S/C17H23NO3S/c1-12-7-9-13(10-8-12)18-16(19)11-21-17(20)14-5-3-4-6-15(14)22-2/h3-6,12-13H,7-11H2,1-2H3,(H,18,19)
InChIKeyBCXLMBNPTGLFKJ-UHFFFAOYSA-N
XLogP3.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate with MolForge

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658293
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-benzylbenzoate
CID 7809504
[2-(cyclopropylamino)-2-oxoethyl] 2-methoxybenzoate
CID 2715031
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 11929185
[2-(cyclopropylamino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 29174702
[2-(cyclopropylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665412
[2-(cyclopropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725286
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841416
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841258
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
CID 42970641
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540036
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-methylsulfanylbenzoate
CID 8841118

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate?
The IUPAC name of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate (CID 16543862) is [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate.
What is the SMILES notation for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate?
The canonical SMILES for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate is CSc1ccccc1C(=O)OCC(=O)NC1CCC(C)CC1.
What is the InChIKey of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate?
The InChIKey is BCXLMBNPTGLFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-12-7-9-13(10-8-12)18-16(19)11-21-17(20)14-5-3-4-6-15(14)22-2/h3-6,12-13H,7-11H2,1-2H3,(H,18,19).
What are the key properties of [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate?
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate has a molecular weight of 321.44 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate is sourced from PubChem (CID 16543862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).