[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate

C20H27BrN2O6S — CID 3550053

IUPAC[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESCC1CCCC(C)N1C(=O)COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H27BrN2O6S/c1-14-4-3-5-15(2)23(14)19(24)13-29-20(25)16-6-7-17(21)18(12-16)30(26,27)22-8-10-28-11-9-22/h6-7,12,14-15H,3-5,8-11,13H2,1-2H3
InChIKeyRCWYOFSTRHUYPH-UHFFFAOYSA-N
MW503.42 g/mol
LogP2.42
Rot. Bonds5

About [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate

[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 3550053) has the molecular formula C20H27BrN2O6S and a molecular weight of 503.42 g/mol. Its IUPAC name is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
PubChem CID3550053
Molecular FormulaC20H27BrN2O6S
Molecular Weight503.42 g/mol
Exact Mass502.08
IUPAC Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESCC1CCCC(C)N1C(=O)COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H27BrN2O6S/c1-14-4-3-5-15(2)23(14)19(24)13-29-20(25)16-6-7-17(21)18(12-16)30(26,27)22-8-10-28-11-9-22/h6-7,12,14-15H,3-5,8-11,13H2,1-2H3
InChIKeyRCWYOFSTRHUYPH-UHFFFAOYSA-N
XLogP2.42
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.42
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate with MolForge

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Related Compounds

[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 4623868
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2587685
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 3000094
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 4389350
(1-Morpholin-4-yl-1-oxopropan-2-yl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate
CID 25162347
[2-Oxo-2-(2-phenylethylamino)ethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 2346628
[2-[Benzyl(methyl)amino]-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 2357511
[2-(Cyclopropylamino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 2365138
[2-(Azepan-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 2382365
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 3461972
[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 4395925
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 4410342

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate (CID 3550053) is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate is CC1CCCC(C)N1C(=O)COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is RCWYOFSTRHUYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O6S/c1-14-4-3-5-15(2)23(14)19(24)13-29-20(25)16-6-7-17(21)18(12-16)30(26,27)22-8-10-28-11-9-22/h6-7,12,14-15H,3-5,8-11,13H2,1-2H3.
What are the key properties of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 503.42 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 3550053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).