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

C23H34N2O5S — CID 24687322

IUPAC[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3C(C)CCCC3C)CC2)cc1C
InChIInChI=1S/C23H34N2O5S/c1-16-8-9-21(14-17(16)2)31(28,29)24-12-10-20(11-13-24)23(27)30-15-22(26)25-18(3)6-5-7-19(25)4/h8-9,14,18-20H,5-7,10-13,15H2,1-4H3
InChIKeySIRZLYYLDZXKBN-UHFFFAOYSA-N
MW450.60 g/mol
LogP3.04
Rot. Bonds5

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

[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 24687322) has the molecular formula C23H34N2O5S and a molecular weight of 450.60 g/mol. Its IUPAC name is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID24687322
Molecular FormulaC23H34N2O5S
Molecular Weight450.60 g/mol
Exact Mass450.22
IUPAC Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3C(C)CCCC3C)CC2)cc1C
InChIInChI=1S/C23H34N2O5S/c1-16-8-9-21(14-17(16)2)31(28,29)24-12-10-20(11-13-24)23(27)30-15-22(26)25-18(3)6-5-7-19(25)4/h8-9,14,18-20H,5-7,10-13,15H2,1-4H3
InChIKeySIRZLYYLDZXKBN-UHFFFAOYSA-N
XLogP3.04
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 53.04
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-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 24687322) is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)N3C(C)CCCC3C)CC2)cc1C.
What is the InChIKey of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is SIRZLYYLDZXKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O5S/c1-16-8-9-21(14-17(16)2)31(28,29)24-12-10-20(11-13-24)23(27)30-15-22(26)25-18(3)6-5-7-19(25)4/h8-9,14,18-20H,5-7,10-13,15H2,1-4H3.
What are the key properties of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 450.60 g/mol, XLogP of 3.04, 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-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24687322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).