[2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

C20H24N2O7S — CID 2387912

IUPAC[2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESCc1noc(C)c1C(=O)COC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1
InChIInChI=1S/C20H24N2O7S/c1-12-9-22(10-13(2)28-12)30(25,26)17-7-5-16(6-8-17)20(24)27-11-18(23)19-14(3)21-29-15(19)4/h5-8,12-13H,9-11H2,1-4H3/t12-,13-/m1/s1
InChIKeyJJMOXKQAHJFCSZ-CHWSQXEVSA-N
MW436.49 g/mol
LogP2.13
Rot. Bonds6

About [2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate

[2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (PubChem CID 2387912) has the molecular formula C20H24N2O7S and a molecular weight of 436.49 g/mol. Its IUPAC name is [2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.

Molecular Properties

Compound Name[2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
PubChem CID2387912
Molecular FormulaC20H24N2O7S
Molecular Weight436.49 g/mol
Exact Mass436.13
IUPAC Name[2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
SMILESCc1noc(C)c1C(=O)COC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1
InChIInChI=1S/C20H24N2O7S/c1-12-9-22(10-13(2)28-12)30(25,26)17-7-5-16(6-8-17)20(24)27-11-18(23)19-14(3)21-29-15(19)4/h5-8,12-13H,9-11H2,1-4H3/t12-,13-/m1/s1
InChIKeyJJMOXKQAHJFCSZ-CHWSQXEVSA-N
XLogP2.13
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate with MolForge

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Related Compounds

[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42968218
propyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 43008143
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 55398284
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42901011
methyl 4-[[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]oxyacetyl]amino]benzoate
CID 42967897
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 40778384
2-phenylethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764337
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 55398268
(4-methylphenyl) 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764685
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2049567
[2-(4-nitroanilino)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42967904
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42968222

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The IUPAC name of [2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate (CID 2387912) is [2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate.
What is the SMILES notation for [2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The canonical SMILES for [2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is Cc1noc(C)c1C(=O)COC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1.
What is the InChIKey of [2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
The InChIKey is JJMOXKQAHJFCSZ-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H24N2O7S/c1-12-9-22(10-13(2)28-12)30(25,26)17-7-5-16(6-8-17)20(24)27-11-18(23)19-14(3)21-29-15(19)4/h5-8,12-13H,9-11H2,1-4H3/t12-,13-/m1/s1.
What are the key properties of [2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate?
[2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate has a molecular weight of 436.49 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoethyl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate is sourced from PubChem (CID 2387912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).