(1-morpholin-4-yl-1-oxopropan-2-yl) 3-(methylsulfinylmethyl)benzoate

C16H21NO5S — CID 55456096

IUPAC(1-morpholin-4-yl-1-oxopropan-2-yl) 3-(methylsulfinylmethyl)benzoate
SMILESCC(OC(=O)c1cccc(CS(C)=O)c1)C(=O)N1CCOCC1
InChIInChI=1S/C16H21NO5S/c1-12(15(18)17-6-8-21-9-7-17)22-16(19)14-5-3-4-13(10-14)11-23(2)20/h3-5,10,12H,6-9,11H2,1-2H3
InChIKeyZLUHPQIYVKKTBL-UHFFFAOYSA-N
MW339.41 g/mol
LogP0.97
Rot. Bonds5

About (1-morpholin-4-yl-1-oxopropan-2-yl) 3-(methylsulfinylmethyl)benzoate

(1-morpholin-4-yl-1-oxopropan-2-yl) 3-(methylsulfinylmethyl)benzoate (PubChem CID 55456096) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is (1-morpholin-4-yl-1-oxopropan-2-yl) 3-(methylsulfinylmethyl)benzoate.

Molecular Properties

Compound Name(1-morpholin-4-yl-1-oxopropan-2-yl) 3-(methylsulfinylmethyl)benzoate
PubChem CID55456096
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name(1-morpholin-4-yl-1-oxopropan-2-yl) 3-(methylsulfinylmethyl)benzoate
SMILESCC(OC(=O)c1cccc(CS(C)=O)c1)C(=O)N1CCOCC1
InChIInChI=1S/C16H21NO5S/c1-12(15(18)17-6-8-21-9-7-17)22-16(19)14-5-3-4-13(10-14)11-23(2)20/h3-5,10,12H,6-9,11H2,1-2H3
InChIKeyZLUHPQIYVKKTBL-UHFFFAOYSA-N
XLogP0.97
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-morpholin-4-yl-1-oxopropan-2-yl) 3-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 55426814
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate
CID 55497357
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-hydroxybenzoate
CID 7790061
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 7981246
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 7981244
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 3-(methoxymethyl)benzoate
CID 18199494
(1-morpholin-4-yl-1-oxopropan-2-yl) 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 46819386
(1-morpholin-4-yl-1-oxopropan-2-yl) 3-ethoxy-4-propoxybenzoate
CID 55326204
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 55525194
(1-morpholin-4-yl-1-oxopropan-2-yl) 4-[(4-chlorophenyl)methoxy]-3-methoxybenzoate
CID 16501968
N-(3-ethyl-2-morpholin-4-ylpentyl)-3-(methylsulfinylmethyl)benzamide
CID 134053135
(1-morpholin-4-yl-1-oxopropan-2-yl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16528598

Frequently Asked Questions

What is the IUPAC name of (1-morpholin-4-yl-1-oxopropan-2-yl) 3-(methylsulfinylmethyl)benzoate?
The IUPAC name of (1-morpholin-4-yl-1-oxopropan-2-yl) 3-(methylsulfinylmethyl)benzoate (CID 55456096) is (1-morpholin-4-yl-1-oxopropan-2-yl) 3-(methylsulfinylmethyl)benzoate.
What is the SMILES notation for (1-morpholin-4-yl-1-oxopropan-2-yl) 3-(methylsulfinylmethyl)benzoate?
The canonical SMILES for (1-morpholin-4-yl-1-oxopropan-2-yl) 3-(methylsulfinylmethyl)benzoate is CC(OC(=O)c1cccc(CS(C)=O)c1)C(=O)N1CCOCC1.
What is the InChIKey of (1-morpholin-4-yl-1-oxopropan-2-yl) 3-(methylsulfinylmethyl)benzoate?
The InChIKey is ZLUHPQIYVKKTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-12(15(18)17-6-8-21-9-7-17)22-16(19)14-5-3-4-13(10-14)11-23(2)20/h3-5,10,12H,6-9,11H2,1-2H3.
What are the key properties of (1-morpholin-4-yl-1-oxopropan-2-yl) 3-(methylsulfinylmethyl)benzoate?
(1-morpholin-4-yl-1-oxopropan-2-yl) 3-(methylsulfinylmethyl)benzoate has a molecular weight of 339.41 g/mol, XLogP of 0.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-morpholin-4-yl-1-oxopropan-2-yl) 3-(methylsulfinylmethyl)benzoate is sourced from PubChem (CID 55456096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).