phenacyl 3-(4-methylpiperidin-1-yl)sulfonylbenzoate

C21H23NO5S — CID 2908186

IUPACphenacyl 3-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)c3ccccc3)c2)CC1
InChIInChI=1S/C21H23NO5S/c1-16-10-12-22(13-11-16)28(25,26)19-9-5-8-18(14-19)21(24)27-15-20(23)17-6-3-2-4-7-17/h2-9,14,16H,10-13,15H2,1H3
InChIKeyPSLRTXCCPPGQRX-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.15
Rot. Bonds6

About phenacyl 3-(4-methylpiperidin-1-yl)sulfonylbenzoate

phenacyl 3-(4-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 2908186) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is phenacyl 3-(4-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Namephenacyl 3-(4-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID2908186
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Namephenacyl 3-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)c3ccccc3)c2)CC1
InChIInChI=1S/C21H23NO5S/c1-16-10-12-22(13-11-16)28(25,26)19-9-5-8-18(14-19)21(24)27-15-20(23)17-6-3-2-4-7-17/h2-9,14,16H,10-13,15H2,1H3
InChIKeyPSLRTXCCPPGQRX-UHFFFAOYSA-N
XLogP3.15
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

phenacyl 3-morpholin-4-ylsulfonylbenzoate
CID 1124162
[2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510979
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 3997884
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
CID 23991253
[2-(4-methylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 23761535
3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 167493964
[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 25044862
[2-(4-fluorophenyl)-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829746
[2-(4-ethylphenyl)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 3985576
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 23936818
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4038938
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510945

Frequently Asked Questions

What is the IUPAC name of phenacyl 3-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of phenacyl 3-(4-methylpiperidin-1-yl)sulfonylbenzoate (CID 2908186) is phenacyl 3-(4-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for phenacyl 3-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for phenacyl 3-(4-methylpiperidin-1-yl)sulfonylbenzoate is CC1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)c3ccccc3)c2)CC1.
What is the InChIKey of phenacyl 3-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is PSLRTXCCPPGQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-16-10-12-22(13-11-16)28(25,26)19-9-5-8-18(14-19)21(24)27-15-20(23)17-6-3-2-4-7-17/h2-9,14,16H,10-13,15H2,1H3.
What are the key properties of phenacyl 3-(4-methylpiperidin-1-yl)sulfonylbenzoate?
phenacyl 3-(4-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 401.48 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 3-(4-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 2908186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).