[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate

C24H29NO7S — CID 3529187

IUPAC[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)c(OC)c1
InChIInChI=1S/C24H29NO7S/c1-16-11-17(2)14-25(13-16)33(28,29)20-8-5-18(6-9-20)24(27)32-15-22(26)21-10-7-19(30-3)12-23(21)31-4/h5-10,12,16-17H,11,13-15H2,1-4H3
InChIKeyLQLRLKKWFSICMO-UHFFFAOYSA-N
MW475.56 g/mol
LogP3.41
Rot. Bonds8

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

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 3529187) has the molecular formula C24H29NO7S and a molecular weight of 475.56 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
PubChem CID3529187
Molecular FormulaC24H29NO7S
Molecular Weight475.56 g/mol
Exact Mass475.17
IUPAC Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)c(OC)c1
InChIInChI=1S/C24H29NO7S/c1-16-11-17(2)14-25(13-16)33(28,29)20-8-5-18(6-9-20)24(27)32-15-22(26)21-10-7-19(30-3)12-23(21)31-4/h5-10,12,16-17H,11,13-15H2,1-4H3
InChIKeyLQLRLKKWFSICMO-UHFFFAOYSA-N
XLogP3.41
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 23853273
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 23909862
(2-oxo-2-thiophen-2-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2600741
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 3637698
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(4-methylphenyl)benzoate
CID 23993413
2-(2,4-dimethoxyphenyl)-N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 46809551
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833977
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133589
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-phenylbenzoate
CID 2520644
[2-(tert-butylamino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2600612
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 38130906
(4-acetylphenyl) 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2634805

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate (CID 3529187) is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate is COc1ccc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is LQLRLKKWFSICMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO7S/c1-16-11-17(2)14-25(13-16)33(28,29)20-8-5-18(6-9-20)24(27)32-15-22(26)21-10-7-19(30-3)12-23(21)31-4/h5-10,12,16-17H,11,13-15H2,1-4H3.
What are the key properties of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 475.56 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 3529187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).