(2-morpholin-4-yl-2-oxoethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate

C20H28N2O6S — CID 7197127

IUPAC(2-morpholin-4-yl-2-oxoethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)N3CCOCC3)cc2)C1
InChIInChI=1S/C20H28N2O6S/c1-15-11-16(2)13-22(12-15)29(25,26)18-5-3-17(4-6-18)20(24)28-14-19(23)21-7-9-27-10-8-21/h3-6,15-16H,7-14H2,1-2H3/t15-,16+
InChIKeyXYYQBQDRBWENGI-IYBDPMFKSA-N
MW424.52 g/mol
LogP1.37
Rot. Bonds5

About (2-morpholin-4-yl-2-oxoethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate

(2-morpholin-4-yl-2-oxoethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 7197127) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is (2-morpholin-4-yl-2-oxoethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name(2-morpholin-4-yl-2-oxoethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
PubChem CID7197127
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Name(2-morpholin-4-yl-2-oxoethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)N3CCOCC3)cc2)C1
InChIInChI=1S/C20H28N2O6S/c1-15-11-16(2)13-22(12-15)29(25,26)18-5-3-17(4-6-18)20(24)28-14-19(23)21-7-9-27-10-8-21/h3-6,15-16H,7-14H2,1-2H3/t15-,16+
InChIKeyXYYQBQDRBWENGI-IYBDPMFKSA-N
XLogP1.37
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2-morpholin-4-yl-2-oxoethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668461
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16501656
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7830653
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 7377104
[2-(tert-butylamino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2600612
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 4854960
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 6600854
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557964
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7981258
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-aminobenzoate
CID 7781195
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2429703
[2-oxo-2-(prop-2-enylamino)ethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16501649

Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (CID 7197127) is (2-morpholin-4-yl-2-oxoethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for (2-morpholin-4-yl-2-oxoethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for (2-morpholin-4-yl-2-oxoethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)N3CCOCC3)cc2)C1.
What is the InChIKey of (2-morpholin-4-yl-2-oxoethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is XYYQBQDRBWENGI-IYBDPMFKSA-N. The full InChI is InChI=1S/C20H28N2O6S/c1-15-11-16(2)13-22(12-15)29(25,26)18-5-3-17(4-6-18)20(24)28-14-19(23)21-7-9-27-10-8-21/h3-6,15-16H,7-14H2,1-2H3/t15-,16+.
What are the key properties of (2-morpholin-4-yl-2-oxoethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
(2-morpholin-4-yl-2-oxoethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 424.52 g/mol, XLogP of 1.37, 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) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 7197127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).