butyl 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetate

C21H33NO6S — CID 90986622

IUPACbutyl 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetate
SMILESCCCCOC(=O)COCC1CCCCN1S(=O)(=O)c1c(C)cc(OC)cc1C
InChIInChI=1S/C21H33NO6S/c1-5-6-11-28-20(23)15-27-14-18-9-7-8-10-22(18)29(24,25)21-16(2)12-19(26-4)13-17(21)3/h12-13,18H,5-11,14-15H2,1-4H3
InChIKeyWYRLYOJOZVEQGC-UHFFFAOYSA-N
MW427.56 g/mol
LogP3.22
Rot. Bonds10

About butyl 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetate

butyl 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetate (PubChem CID 90986622) has the molecular formula C21H33NO6S and a molecular weight of 427.56 g/mol. Its IUPAC name is butyl 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetate.

Molecular Properties

Compound Namebutyl 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetate
PubChem CID90986622
Molecular FormulaC21H33NO6S
Molecular Weight427.56 g/mol
Exact Mass427.20
IUPAC Namebutyl 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetate
SMILESCCCCOC(=O)COCC1CCCCN1S(=O)(=O)c1c(C)cc(OC)cc1C
InChIInChI=1S/C21H33NO6S/c1-5-6-11-28-20(23)15-27-14-18-9-7-8-10-22(18)29(24,25)21-16(2)12-19(26-4)13-17(21)3/h12-13,18H,5-11,14-15H2,1-4H3
InChIKeyWYRLYOJOZVEQGC-UHFFFAOYSA-N
XLogP3.22
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
ethyl 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]acetate
CID 71165982
1,4-bis[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]butan-1-one
CID 68644209
2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]ethanone
CID 143534448
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 67456239
N-[[4-(dimethylamino)phenyl]methyl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-propan-2-ylacetamide
CID 67454704
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone
CID 67454278
1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
CID 24771854
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[2-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 69010356
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 68782081
1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
CID 67454873
tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]methoxy]acetate
CID 71057219

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetate?
The IUPAC name of butyl 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetate (CID 90986622) is butyl 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetate.
What is the SMILES notation for butyl 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetate?
The canonical SMILES for butyl 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetate is CCCCOC(=O)COCC1CCCCN1S(=O)(=O)c1c(C)cc(OC)cc1C.
What is the InChIKey of butyl 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetate?
The InChIKey is WYRLYOJOZVEQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO6S/c1-5-6-11-28-20(23)15-27-14-18-9-7-8-10-22(18)29(24,25)21-16(2)12-19(26-4)13-17(21)3/h12-13,18H,5-11,14-15H2,1-4H3.
What are the key properties of butyl 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetate?
butyl 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetate has a molecular weight of 427.56 g/mol, XLogP of 3.22, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetate is sourced from PubChem (CID 90986622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).