[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate

C21H28Cl2N2O5S — CID 24979349

IUPAC[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC1CCCC(C)N1C(=O)COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C21H28Cl2N2O5S/c1-14-5-3-6-15(2)25(14)19(26)13-30-21(27)16-9-11-24(12-10-16)31(28,29)20-17(22)7-4-8-18(20)23/h4,7-8,14-16H,3,5-6,9-13H2,1-2H3
InChIKeyBGPYOSKNTZOPMX-UHFFFAOYSA-N
MW491.44 g/mol
LogP3.73
Rot. Bonds5

About [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate

[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 24979349) has the molecular formula C21H28Cl2N2O5S and a molecular weight of 491.44 g/mol. Its IUPAC name is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID24979349
Molecular FormulaC21H28Cl2N2O5S
Molecular Weight491.44 g/mol
Exact Mass490.11
IUPAC Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC1CCCC(C)N1C(=O)COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C21H28Cl2N2O5S/c1-14-5-3-6-15(2)25(14)19(26)13-30-21(27)16-9-11-24(12-10-16)31(28,29)20-17(22)7-4-8-18(20)23/h4,7-8,14-16H,3,5-6,9-13H2,1-2H3
InChIKeyBGPYOSKNTZOPMX-UHFFFAOYSA-N
XLogP3.73
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.44
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate (CID 24979349) is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate is CC1CCCC(C)N1C(=O)COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1.
What is the InChIKey of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is BGPYOSKNTZOPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N2O5S/c1-14-5-3-6-15(2)25(14)19(26)13-30-21(27)16-9-11-24(12-10-16)31(28,29)20-17(22)7-4-8-18(20)23/h4,7-8,14-16H,3,5-6,9-13H2,1-2H3.
What are the key properties of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 491.44 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24979349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).