(2-morpholin-4-yl-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate

C15H19NO6S — CID 8836549

IUPAC(2-morpholin-4-yl-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1cccc(C(=O)OCC(=O)N2CCOCC2)c1
InChIInChI=1S/C15H19NO6S/c1-23(19,20)11-12-3-2-4-13(9-12)15(18)22-10-14(17)16-5-7-21-8-6-16/h2-4,9H,5-8,10-11H2,1H3
InChIKeyCYVGAPJLOLROOL-UHFFFAOYSA-N
MW341.38 g/mol
LogP0.25
Rot. Bonds5

About (2-morpholin-4-yl-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate

(2-morpholin-4-yl-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate (PubChem CID 8836549) has the molecular formula C15H19NO6S and a molecular weight of 341.38 g/mol. Its IUPAC name is (2-morpholin-4-yl-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name(2-morpholin-4-yl-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate
PubChem CID8836549
Molecular FormulaC15H19NO6S
Molecular Weight341.38 g/mol
Exact Mass341.09
IUPAC Name(2-morpholin-4-yl-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1cccc(C(=O)OCC(=O)N2CCOCC2)c1
InChIInChI=1S/C15H19NO6S/c1-23(19,20)11-12-3-2-4-13(9-12)15(18)22-10-14(17)16-5-7-21-8-6-16/h2-4,9H,5-8,10-11H2,1H3
InChIKeyCYVGAPJLOLROOL-UHFFFAOYSA-N
XLogP0.25
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-morpholin-4-yl-2-oxoethyl) 3-iodobenzoate
CID 2418496
(2-morpholin-4-yl-2-oxoethyl) 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate
CID 7790691
(2-oxo-2-phenothiazin-10-ylethyl) 3-(methylsulfonylmethyl)benzoate
CID 27749154
(2-morpholin-4-yl-2-oxoethyl) 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204669
[2-(azepan-1-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 16521666
[2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836765
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753277
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836882
[2-(1-adamantyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836687
(2-benzamido-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate
CID 8836877
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836843
[(2S)-oxan-2-yl]methyl 3-(methylsulfonylmethyl)benzoate
CID 94871804

Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate?
The IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate (CID 8836549) is (2-morpholin-4-yl-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for (2-morpholin-4-yl-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate?
The canonical SMILES for (2-morpholin-4-yl-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate is CS(=O)(=O)Cc1cccc(C(=O)OCC(=O)N2CCOCC2)c1.
What is the InChIKey of (2-morpholin-4-yl-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate?
The InChIKey is CYVGAPJLOLROOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6S/c1-23(19,20)11-12-3-2-4-13(9-12)15(18)22-10-14(17)16-5-7-21-8-6-16/h2-4,9H,5-8,10-11H2,1H3.
What are the key properties of (2-morpholin-4-yl-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate?
(2-morpholin-4-yl-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate has a molecular weight of 341.38 g/mol, XLogP of 0.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 8836549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).