phenacyl 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate

C20H19Cl2NO5S — CID 2560081

IUPACphenacyl 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1)c1ccccc1
InChIInChI=1S/C20H19Cl2NO5S/c21-16-7-4-8-18(19(16)22)29(26,27)23-11-9-15(10-12-23)20(25)28-13-17(24)14-5-2-1-3-6-14/h1-8,15H,9-13H2
InChIKeyVXMDJKQCJZIUSU-UHFFFAOYSA-N
MW456.35 g/mol
LogP3.82
Rot. Bonds6

About phenacyl 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate

phenacyl 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 2560081) has the molecular formula C20H19Cl2NO5S and a molecular weight of 456.35 g/mol. Its IUPAC name is phenacyl 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Namephenacyl 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID2560081
Molecular FormulaC20H19Cl2NO5S
Molecular Weight456.35 g/mol
Exact Mass455.04
IUPAC Namephenacyl 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1)c1ccccc1
InChIInChI=1S/C20H19Cl2NO5S/c21-16-7-4-8-18(19(16)22)29(26,27)23-11-9-15(10-12-23)20(25)28-13-17(24)14-5-2-1-3-6-14/h1-8,15H,9-13H2
InChIKeyVXMDJKQCJZIUSU-UHFFFAOYSA-N
XLogP3.82
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

phenyl 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 2668352
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 31128084
[2-(4-fluorophenyl)-2-oxoethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
CID 4233915
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 55404012
(2-amino-2-oxoethyl) 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 2484237
[2-(4-fluorophenyl)-2-oxoethyl] 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate
CID 1158068
[2-(3-nitrophenyl)-2-oxoethyl] 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate
CID 1347495
(3,4-dimethylphenyl) 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 2683402
2-oxopropyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7483565
2-(2,6-dichlorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 30511430
phenacyl 3-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 2908186
[2-(4-ethylphenyl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41150938

Frequently Asked Questions

What is the IUPAC name of phenacyl 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of phenacyl 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate (CID 2560081) is phenacyl 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for phenacyl 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for phenacyl 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate is O=C(COC(=O)C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1)c1ccccc1.
What is the InChIKey of phenacyl 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is VXMDJKQCJZIUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO5S/c21-16-7-4-8-18(19(16)22)29(26,27)23-11-9-15(10-12-23)20(25)28-13-17(24)14-5-2-1-3-6-14/h1-8,15H,9-13H2.
What are the key properties of phenacyl 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
phenacyl 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 456.35 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 2560081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).