[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate

C18H25N3O6S — CID 2405133

IUPAC[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCC(C)NC(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C18H25N3O6S/c1-13(2)19-18(24)20-16(22)12-27-17(23)14-7-6-8-15(11-14)28(25,26)21-9-4-3-5-10-21/h6-8,11,13H,3-5,9-10,12H2,1-2H3,(H2,19,20,22,24)
InChIKeyUHBHZPJFFKRHHM-UHFFFAOYSA-N
MW411.48 g/mol
LogP1.25
Rot. Bonds6

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2405133) has the molecular formula C18H25N3O6S and a molecular weight of 411.48 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate
PubChem CID2405133
Molecular FormulaC18H25N3O6S
Molecular Weight411.48 g/mol
Exact Mass411.15
IUPAC Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCC(C)NC(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C18H25N3O6S/c1-13(2)19-18(24)20-16(22)12-27-17(23)14-7-6-8-15(11-14)28(25,26)21-9-4-3-5-10-21/h6-8,11,13H,3-5,9-10,12H2,1-2H3,(H2,19,20,22,24)
InChIKeyUHBHZPJFFKRHHM-UHFFFAOYSA-N
XLogP1.25
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(Cyclopentylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2095647
[2-(Cyclopentylamino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2097778
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2346486
[2-(Benzylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2363961
[2-(Cyclopentylcarbamoylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 3566939
[2-(Cyclopropylamino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3896394
[2-[2-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 4845870
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 5094837
Methyl 4-[[3-(cyclohexylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate
CID 650835
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2116723
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2355601
[2-(Benzylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2357803

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate (CID 2405133) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate is CC(C)NC(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is UHBHZPJFFKRHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6S/c1-13(2)19-18(24)20-16(22)12-27-17(23)14-7-6-8-15(11-14)28(25,26)21-9-4-3-5-10-21/h6-8,11,13H,3-5,9-10,12H2,1-2H3,(H2,19,20,22,24).
What are the key properties of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate?
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 411.48 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2405133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).