[(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methyl ethaneperoxoate

C16H23NO7S — CID 87550329

IUPAC[(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methyl ethaneperoxoate
SMILESCOc1cc(C)c(S(=O)(=O)N2CCOC[C@H]2COOC(C)=O)c(C)c1
InChIInChI=1S/C16H23NO7S/c1-11-7-15(21-4)8-12(2)16(11)25(19,20)17-5-6-22-9-14(17)10-23-24-13(3)18/h7-8,14H,5-6,9-10H2,1-4H3/t14-/m0/s1
InChIKeyIVEYHHFRCQPTEZ-AWEZNQCLSA-N
MW373.43 g/mol
LogP1.20
Rot. Bonds6

About [(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methyl ethaneperoxoate

[(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methyl ethaneperoxoate (PubChem CID 87550329) has the molecular formula C16H23NO7S and a molecular weight of 373.43 g/mol. Its IUPAC name is [(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methyl ethaneperoxoate.

Molecular Properties

Compound Name[(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methyl ethaneperoxoate
PubChem CID87550329
Molecular FormulaC16H23NO7S
Molecular Weight373.43 g/mol
Exact Mass373.12
IUPAC Name[(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methyl ethaneperoxoate
SMILESCOc1cc(C)c(S(=O)(=O)N2CCOC[C@H]2COOC(C)=O)c(C)c1
InChIInChI=1S/C16H23NO7S/c1-11-7-15(21-4)8-12(2)16(11)25(19,20)17-5-6-22-9-14(17)10-23-24-13(3)18/h7-8,14H,5-6,9-10H2,1-4H3/t14-/m0/s1
InChIKeyIVEYHHFRCQPTEZ-AWEZNQCLSA-N
XLogP1.20
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,4,6-trimethylphenyl)sulfonylmorpholin-3-yl]propan-2-one
CID 136529774
4-[4-[2-[[(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methoxy]acetyl]piperazin-1-yl]butanenitrile
CID 91226338
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone
CID 67454278
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]ethanone
CID 143534574
1,4-bis[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]butan-1-one
CID 68644209
3-[3-(hydroxymethyl)morpholin-4-yl]sulfonyl-4-methylthiophene-2-carboxylic acid
CID 102749420
1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone
CID 143534584
ethyl 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]acetate
CID 71165982
tert-butyl 3-(hydroxymethyl)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 71166027
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetyl chloride
CID 160925171
1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2-methylpyrrolidine
CID 110728257
2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 71165980

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methyl ethaneperoxoate?
The IUPAC name of [(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methyl ethaneperoxoate (CID 87550329) is [(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methyl ethaneperoxoate.
What is the SMILES notation for [(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methyl ethaneperoxoate?
The canonical SMILES for [(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methyl ethaneperoxoate is COc1cc(C)c(S(=O)(=O)N2CCOC[C@H]2COOC(C)=O)c(C)c1.
What is the InChIKey of [(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methyl ethaneperoxoate?
The InChIKey is IVEYHHFRCQPTEZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO7S/c1-11-7-15(21-4)8-12(2)16(11)25(19,20)17-5-6-22-9-14(17)10-23-24-13(3)18/h7-8,14H,5-6,9-10H2,1-4H3/t14-/m0/s1.
What are the key properties of [(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methyl ethaneperoxoate?
[(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methyl ethaneperoxoate has a molecular weight of 373.43 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methyl ethaneperoxoate is sourced from PubChem (CID 87550329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).