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

C20H26Cl2N2O5S — CID 24981796

IUPAC[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC1CCCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)C1
InChIInChI=1S/C20H26Cl2N2O5S/c1-14-4-3-9-23(12-14)18(25)13-29-20(26)15-7-10-24(11-8-15)30(27,28)19-16(21)5-2-6-17(19)22/h2,5-6,14-15H,3-4,7-13H2,1H3
InChIKeyJIIQMVLXLLJGRL-UHFFFAOYSA-N
MW477.41 g/mol
LogP3.20
Rot. Bonds5

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

[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 24981796) has the molecular formula C20H26Cl2N2O5S and a molecular weight of 477.41 g/mol. Its IUPAC name is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID24981796
Molecular FormulaC20H26Cl2N2O5S
Molecular Weight477.41 g/mol
Exact Mass476.09
IUPAC Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCC1CCCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)C1
InChIInChI=1S/C20H26Cl2N2O5S/c1-14-4-3-9-23(12-14)18(25)13-29-20(26)15-7-10-24(11-8-15)30(27,28)19-16(21)5-2-6-17(19)22/h2,5-6,14-15H,3-4,7-13H2,1H3
InChIKeyJIIQMVLXLLJGRL-UHFFFAOYSA-N
XLogP3.20
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate (CID 24981796) is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate is CC1CCCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)C1.
What is the InChIKey of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is JIIQMVLXLLJGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N2O5S/c1-14-4-3-9-23(12-14)18(25)13-29-20(26)15-7-10-24(11-8-15)30(27,28)19-16(21)5-2-6-17(19)22/h2,5-6,14-15H,3-4,7-13H2,1H3.
What are the key properties of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 477.41 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24981796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).