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

C16H23NO5S — CID 43008143

IUPACpropyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCCCOC(=O)c1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1
InChIInChI=1S/C16H23NO5S/c1-4-9-21-16(18)14-5-7-15(8-6-14)23(19,20)17-10-12(2)22-13(3)11-17/h5-8,12-13H,4,9-11H2,1-3H3
InChIKeyMWSQGFCFQGPOPL-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.05
Rot. Bonds5

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

propyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (PubChem CID 43008143) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is propyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.

Molecular Properties

Compound Namepropyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
PubChem CID43008143
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Namepropyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCCCOC(=O)c1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1
InChIInChI=1S/C16H23NO5S/c1-4-9-21-16(18)14-5-7-15(8-6-14)23(19,20)17-10-12(2)22-13(3)11-17/h5-8,12-13H,4,9-11H2,1-3H3
InChIKeyMWSQGFCFQGPOPL-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 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 46544170
2-phenylethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764337
butyl 4-[[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylanilino]-2-oxoethyl]amino]benzoate
CID 25346792
propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 154024928
methyl 4-[[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]oxyacetyl]amino]benzoate
CID 42967897
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 55398284
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2049567
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42968218
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 40778384
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 55398268
(3-carbamoylphenyl)methyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 55634452
(4-methylphenyl) 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764685

Frequently Asked Questions

What is the IUPAC name of propyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The IUPAC name of propyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (CID 43008143) is propyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.
What is the SMILES notation for propyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The canonical SMILES for propyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is CCCOC(=O)c1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1.
What is the InChIKey of propyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The InChIKey is MWSQGFCFQGPOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-4-9-21-16(18)14-5-7-15(8-6-14)23(19,20)17-10-12(2)22-13(3)11-17/h5-8,12-13H,4,9-11H2,1-3H3.
What are the key properties of propyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
propyl 4-(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 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is sourced from PubChem (CID 43008143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).