3-[4-(2-ethylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

C22H28N4O3S — CID 91925955

IUPAC3-[4-(2-ethylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
SMILESCCc1ccccc1S(=O)(=O)N1CCN(C2CCN(Cc3ccccn3)C2=O)CC1
InChIInChI=1S/C22H28N4O3S/c1-2-18-7-3-4-9-21(18)30(28,29)26-15-13-24(14-16-26)20-10-12-25(22(20)27)17-19-8-5-6-11-23-19/h3-9,11,20H,2,10,12-17H2,1H3
InChIKeyCJMCYUODIBTJKO-UHFFFAOYSA-N
MW428.56 g/mol
LogP1.75
Rot. Bonds6

About 3-[4-(2-ethylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

3-[4-(2-ethylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one (PubChem CID 91925955) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 3-[4-(2-ethylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(2-ethylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
PubChem CID91925955
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name3-[4-(2-ethylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
SMILESCCc1ccccc1S(=O)(=O)N1CCN(C2CCN(Cc3ccccn3)C2=O)CC1
InChIInChI=1S/C22H28N4O3S/c1-2-18-7-3-4-9-21(18)30(28,29)26-15-13-24(14-16-26)20-10-12-25(22(20)27)17-19-8-5-6-11-23-19/h3-9,11,20H,2,10,12-17H2,1H3
InChIKeyCJMCYUODIBTJKO-UHFFFAOYSA-N
XLogP1.75
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-(2-ethylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one (CID 91925955) is 3-[4-(2-ethylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(2-ethylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-(2-ethylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one is CCc1ccccc1S(=O)(=O)N1CCN(C2CCN(Cc3ccccn3)C2=O)CC1.
What is the InChIKey of 3-[4-(2-ethylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one?
The InChIKey is CJMCYUODIBTJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-2-18-7-3-4-9-21(18)30(28,29)26-15-13-24(14-16-26)20-10-12-25(22(20)27)17-19-8-5-6-11-23-19/h3-9,11,20H,2,10,12-17H2,1H3.
What are the key properties of 3-[4-(2-ethylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one?
3-[4-(2-ethylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one has a molecular weight of 428.56 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethylphenyl)sulfonylpiperazin-1-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 91925955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).