propyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

C16H23NO5S — CID 46544170

IUPACpropyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCCCOC(=O)c1cccc(S(=O)(=O)N2CC(C)OC(C)C2)c1
InChIInChI=1S/C16H23NO5S/c1-4-8-21-16(18)14-6-5-7-15(9-14)23(19,20)17-10-12(2)22-13(3)11-17/h5-7,9,12-13H,4,8,10-11H2,1-3H3
InChIKeyZPHXKOGATLBAPK-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.05
Rot. Bonds5

About propyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

propyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (PubChem CID 46544170) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is propyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.

Molecular Properties

Compound Namepropyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
PubChem CID46544170
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Namepropyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCCCOC(=O)c1cccc(S(=O)(=O)N2CC(C)OC(C)C2)c1
InChIInChI=1S/C16H23NO5S/c1-4-8-21-16(18)14-6-5-7-15(9-14)23(19,20)17-10-12(2)22-13(3)11-17/h5-7,9,12-13H,4,8,10-11H2,1-3H3
InChIKeyZPHXKOGATLBAPK-UHFFFAOYSA-N
XLogP2.05
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

propyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 43008143
[2-(diethylamino)-2-oxoethyl] 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661064
2-(1,3-dioxoisoindol-2-yl)ethyl 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 26462652
2-(4-chlorophenoxy)ethyl 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 26462444
[2-(dimethylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661032
[2-(methylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16525926
[2-(butylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661075
(2-methylphenyl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16578208
(2-methylphenyl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661132
1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one
CID 60872098
(2-oxo-2-piperidin-1-ylethyl) 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661178
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
CID 690608

Frequently Asked Questions

What is the IUPAC name of propyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The IUPAC name of propyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (CID 46544170) is propyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.
What is the SMILES notation for propyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The canonical SMILES for propyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is CCCOC(=O)c1cccc(S(=O)(=O)N2CC(C)OC(C)C2)c1.
What is the InChIKey of propyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The InChIKey is ZPHXKOGATLBAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-4-8-21-16(18)14-6-5-7-15(9-14)23(19,20)17-10-12(2)22-13(3)11-17/h5-7,9,12-13H,4,8,10-11H2,1-3H3.
What are the key properties of propyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
propyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate has a molecular weight of 341.43 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is sourced from PubChem (CID 46544170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).