[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate

C21H28Cl2N2O5S — CID 24982720

IUPAC[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC1CC(C)CN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)C1
InChIInChI=1S/C21H28Cl2N2O5S/c1-14-10-15(2)12-24(11-14)19(26)13-30-21(27)16-6-8-25(9-7-16)31(28,29)20-17(22)4-3-5-18(20)23/h3-5,14-16H,6-13H2,1-2H3
InChIKeySPILWWZLNKZQBA-UHFFFAOYSA-N
MW491.44 g/mol
LogP3.44
Rot. Bonds5

About [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 24982720) has the molecular formula C21H28Cl2N2O5S and a molecular weight of 491.44 g/mol. Its IUPAC name is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID24982720
Molecular FormulaC21H28Cl2N2O5S
Molecular Weight491.44 g/mol
Exact Mass490.11
IUPAC Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC1CC(C)CN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)C1
InChIInChI=1S/C21H28Cl2N2O5S/c1-14-10-15(2)12-24(11-14)19(26)13-30-21(27)16-6-8-25(9-7-16)31(28,29)20-17(22)4-3-5-18(20)23/h3-5,14-16H,6-13H2,1-2H3
InChIKeySPILWWZLNKZQBA-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate (CID 24982720) is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate is CC1CC(C)CN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)C1.
What is the InChIKey of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is SPILWWZLNKZQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N2O5S/c1-14-10-15(2)12-24(11-14)19(26)13-30-21(27)16-6-8-25(9-7-16)31(28,29)20-17(22)4-3-5-18(20)23/h3-5,14-16H,6-13H2,1-2H3.
What are the key properties of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 491.44 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24982720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).