(2-oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate

C18H21Cl2NO4S — CID 24979508

IUPAC(2-oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)OC1CCCCC1=O
InChIInChI=1S/C18H21Cl2NO4S/c1-26-9-8-14(18(24)25-16-5-3-2-4-15(16)22)21-17(23)12-7-6-11(19)10-13(12)20/h6-7,10,14,16H,2-5,8-9H2,1H3,(H,21,23)
InChIKeyHCVDMFYNVGLTNQ-UHFFFAOYSA-N
MW418.34 g/mol
LogP3.90
Rot. Bonds7

About (2-oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate

(2-oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 24979508) has the molecular formula C18H21Cl2NO4S and a molecular weight of 418.34 g/mol. Its IUPAC name is (2-oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2-oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID24979508
Molecular FormulaC18H21Cl2NO4S
Molecular Weight418.34 g/mol
Exact Mass417.06
IUPAC Name(2-oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)OC1CCCCC1=O
InChIInChI=1S/C18H21Cl2NO4S/c1-26-9-8-14(18(24)25-16-5-3-2-4-15(16)22)21-17(23)12-7-6-11(19)10-13(12)20/h6-7,10,14,16H,2-5,8-9H2,1H3,(H,21,23)
InChIKeyHCVDMFYNVGLTNQ-UHFFFAOYSA-N
XLogP3.90
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2-oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 16240695
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3540012
2-Oxopropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3569453
2-(4-chlorophenyl)-2-oxoethyl N-[(4-methylcyclohexyl)carbonyl]methioninate
CID 4215475
[2-(Cyclooctylamino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 24981562
[2-(Cyclopropylamino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 2111234
[2-Oxo-2-(1-phenylethylamino)ethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 3567202
(2-Oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 4036447
(2-Amino-2-oxoethyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3500145
[2-(2-Methylpiperidin-1-yl)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 16533911
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 24979489
2-chloro-N-[1-(2,6-dimethylmorpholin-4-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 25161959

Frequently Asked Questions

What is the IUPAC name of (2-oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of (2-oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 24979508) is (2-oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (2-oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (2-oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)OC1CCCCC1=O.
What is the InChIKey of (2-oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is HCVDMFYNVGLTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2NO4S/c1-26-9-8-14(18(24)25-16-5-3-2-4-15(16)22)21-17(23)12-7-6-11(19)10-13(12)20/h6-7,10,14,16H,2-5,8-9H2,1H3,(H,21,23).
What are the key properties of (2-oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate?
(2-oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 418.34 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclohexyl) 2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 24979508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).