[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate

C18H25N3O6S — CID 9081447

IUPAC[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCN(C)C(=O)CNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C18H25N3O6S/c1-20(2)17(23)12-19-16(22)13-27-18(24)14-7-6-8-15(11-14)28(25,26)21-9-4-3-5-10-21/h6-8,11H,3-5,9-10,12-13H2,1-2H3,(H,19,22)
InChIKeyJKYSQTRHSYMXRZ-UHFFFAOYSA-N
MW411.48 g/mol
LogP0.22
Rot. Bonds7

About [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate

[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 9081447) has the molecular formula C18H25N3O6S and a molecular weight of 411.48 g/mol. Its IUPAC name is [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
PubChem CID9081447
Molecular FormulaC18H25N3O6S
Molecular Weight411.48 g/mol
Exact Mass411.15
IUPAC Name[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCN(C)C(=O)CNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C18H25N3O6S/c1-20(2)17(23)12-19-16(22)13-27-18(24)14-7-6-8-15(11-14)28(25,26)21-9-4-3-5-10-21/h6-8,11H,3-5,9-10,12-13H2,1-2H3,(H,19,22)
InChIKeyJKYSQTRHSYMXRZ-UHFFFAOYSA-N
XLogP0.22
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981280
[2-(ethylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511017
[2-oxo-2-(propylamino)ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545037
[2-oxo-2-(pentylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 9081458
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545042
[2-(cyclopropylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511239
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(propylsulfamoyl)benzoate
CID 9330312
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4782972
[2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509221
[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 9081402
[2-(3-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545175

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate (CID 9081447) is [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate is CN(C)C(=O)CNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is JKYSQTRHSYMXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6S/c1-20(2)17(23)12-19-16(22)13-27-18(24)14-7-6-8-15(11-14)28(25,26)21-9-4-3-5-10-21/h6-8,11H,3-5,9-10,12-13H2,1-2H3,(H,19,22).
What are the key properties of [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 411.48 g/mol, XLogP of 0.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 9081447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).