2-(2-oxopyrrolidin-1-yl)ethyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate

C20H28N2O5S — CID 4645241

IUPAC2-(2-oxopyrrolidin-1-yl)ethyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)OCCN3CCCC3=O)c2)C1
InChIInChI=1S/C20H28N2O5S/c1-15-11-16(2)14-22(13-15)28(25,26)18-6-3-5-17(12-18)20(24)27-10-9-21-8-4-7-19(21)23/h3,5-6,12,15-16H,4,7-11,13-14H2,1-2H3
InChIKeyDFKMIPPSHMDSTO-UHFFFAOYSA-N
MW408.52 g/mol
LogP2.13
Rot. Bonds6

About 2-(2-oxopyrrolidin-1-yl)ethyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate

2-(2-oxopyrrolidin-1-yl)ethyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 4645241) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-(2-oxopyrrolidin-1-yl)ethyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name2-(2-oxopyrrolidin-1-yl)ethyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
PubChem CID4645241
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Name2-(2-oxopyrrolidin-1-yl)ethyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)OCCN3CCCC3=O)c2)C1
InChIInChI=1S/C20H28N2O5S/c1-15-11-16(2)14-22(13-15)28(25,26)18-6-3-5-17(12-18)20(24)27-10-9-21-8-4-7-19(21)23/h3,5-6,12,15-16H,4,7-11,13-14H2,1-2H3
InChIKeyDFKMIPPSHMDSTO-UHFFFAOYSA-N
XLogP2.13
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopyrrolidin-1-yl)ethyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of 2-(2-oxopyrrolidin-1-yl)ethyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate (CID 4645241) is 2-(2-oxopyrrolidin-1-yl)ethyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for 2-(2-oxopyrrolidin-1-yl)ethyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for 2-(2-oxopyrrolidin-1-yl)ethyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate is CC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)OCCN3CCCC3=O)c2)C1.
What is the InChIKey of 2-(2-oxopyrrolidin-1-yl)ethyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is DFKMIPPSHMDSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-15-11-16(2)14-22(13-15)28(25,26)18-6-3-5-17(12-18)20(24)27-10-9-21-8-4-7-19(21)23/h3,5-6,12,15-16H,4,7-11,13-14H2,1-2H3.
What are the key properties of 2-(2-oxopyrrolidin-1-yl)ethyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
2-(2-oxopyrrolidin-1-yl)ethyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 408.52 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopyrrolidin-1-yl)ethyl 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 4645241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).