[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate

C20H27ClN2O6S — CID 16533468

IUPAC[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESCC1CN(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC(C)O1
InChIInChI=1S/C20H27ClN2O6S/c1-14-11-22(12-15(2)29-14)19(24)13-28-20(25)17-10-16(6-7-18(17)21)30(26,27)23-8-4-3-5-9-23/h6-7,10,14-15H,3-5,8-9,11-13H2,1-2H3
InChIKeyKXNWINMRZOETGG-UHFFFAOYSA-N
MW458.96 g/mol
LogP2.31
Rot. Bonds5

About [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate

[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 16533468) has the molecular formula C20H27ClN2O6S and a molecular weight of 458.96 g/mol. Its IUPAC name is [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
PubChem CID16533468
Molecular FormulaC20H27ClN2O6S
Molecular Weight458.96 g/mol
Exact Mass458.13
IUPAC Name[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESCC1CN(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC(C)O1
InChIInChI=1S/C20H27ClN2O6S/c1-14-11-22(12-15(2)29-14)19(24)13-28-20(25)17-10-16(6-7-18(17)21)30(26,27)23-8-4-3-5-9-23/h6-7,10,14-15H,3-5,8-9,11-13H2,1-2H3
InChIKeyKXNWINMRZOETGG-UHFFFAOYSA-N
XLogP2.31
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.96
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate
CID 42983997
(2-oxo-2-piperidin-1-ylethyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2347384
ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 23882256
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502975
(2-oxo-2-piperidin-1-ylethyl) 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661178
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849980
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 23961089
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518493
[2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2689482
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509056
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2652504
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599155

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate (CID 16533468) is [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate is CC1CN(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)CC(C)O1.
What is the InChIKey of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is KXNWINMRZOETGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O6S/c1-14-11-22(12-15(2)29-14)19(24)13-28-20(25)17-10-16(6-7-18(17)21)30(26,27)23-8-4-3-5-9-23/h6-7,10,14-15H,3-5,8-9,11-13H2,1-2H3.
What are the key properties of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 458.96 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 16533468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).