[2-(cyclohexylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate

C19H27ClN2O5S2 — CID 4602035

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC1CCCCC1
InChIInChI=1S/C19H27ClN2O5S2/c1-28-12-11-17(22-29(25,26)16-9-7-14(20)8-10-16)19(24)27-13-18(23)21-15-5-3-2-4-6-15/h7-10,15,17,22H,2-6,11-13H2,1H3,(H,21,23)
InChIKeyDLMWWIQQETZWAJ-UHFFFAOYSA-N
MW463.02 g/mol
LogP2.73
Rot. Bonds10

About [2-(cyclohexylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate

[2-(cyclohexylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate (PubChem CID 4602035) has the molecular formula C19H27ClN2O5S2 and a molecular weight of 463.02 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
PubChem CID4602035
Molecular FormulaC19H27ClN2O5S2
Molecular Weight463.02 g/mol
Exact Mass462.10
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC1CCCCC1
InChIInChI=1S/C19H27ClN2O5S2/c1-28-12-11-17(22-29(25,26)16-9-7-14(20)8-10-16)19(24)27-13-18(23)21-15-5-3-2-4-6-15/h7-10,15,17,22H,2-6,11-13H2,1H3,(H,21,23)
InChIKeyDLMWWIQQETZWAJ-UHFFFAOYSA-N
XLogP2.73
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.02
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(cyclohexylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

2-((1,1-Dioxidotetrahydrothiophen-3-yl)(methyl)amino)-2-oxoethyl 1-((4-chlorophenyl)sulfonyl)piperidine-4-carboxylate
CID 4846506
(2-morpholin-4-yl-2-oxoethyl) (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 7869973
[2-(Cyclohexylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2379633
(2-Morpholin-4-yl-2-oxoethyl) 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2998091
[2-[Di(propan-2-yl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 4353476
[2-Oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 5213585
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 15945120
[2-(Cyclopentylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 2388239
[2-(Cyclohexylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]acetate
CID 2450166
Methyl 2-[(2-{[(4-chlorophenyl)sulfonyl]amino}acetyl)amino]-4-(methylsulfanyl)butanoate
CID 3829091
[2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11920323
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 16248958

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate (CID 4602035) is [2-(cyclohexylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate is CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The InChIKey is DLMWWIQQETZWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O5S2/c1-28-12-11-17(22-29(25,26)16-9-7-14(20)8-10-16)19(24)27-13-18(23)21-15-5-3-2-4-6-15/h7-10,15,17,22H,2-6,11-13H2,1H3,(H,21,23).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
[2-(cyclohexylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate has a molecular weight of 463.02 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 4602035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).