3-(4-ethylsulfonylpiperazin-1-yl)-1-(3-methylbutyl)pyrrolidin-2-one

C15H29N3O3S — CID 91913088

IUPAC3-(4-ethylsulfonylpiperazin-1-yl)-1-(3-methylbutyl)pyrrolidin-2-one
SMILESCCS(=O)(=O)N1CCN(C2CCN(CCC(C)C)C2=O)CC1
InChIInChI=1S/C15H29N3O3S/c1-4-22(20,21)18-11-9-16(10-12-18)14-6-8-17(15(14)19)7-5-13(2)3/h13-14H,4-12H2,1-3H3
InChIKeyWGTHVIYVZAQROZ-UHFFFAOYSA-N
MW331.48 g/mol
LogP0.60
Rot. Bonds6

About 3-(4-ethylsulfonylpiperazin-1-yl)-1-(3-methylbutyl)pyrrolidin-2-one

3-(4-ethylsulfonylpiperazin-1-yl)-1-(3-methylbutyl)pyrrolidin-2-one (PubChem CID 91913088) has the molecular formula C15H29N3O3S and a molecular weight of 331.48 g/mol. Its IUPAC name is 3-(4-ethylsulfonylpiperazin-1-yl)-1-(3-methylbutyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-(4-ethylsulfonylpiperazin-1-yl)-1-(3-methylbutyl)pyrrolidin-2-one
PubChem CID91913088
Molecular FormulaC15H29N3O3S
Molecular Weight331.48 g/mol
Exact Mass331.19
IUPAC Name3-(4-ethylsulfonylpiperazin-1-yl)-1-(3-methylbutyl)pyrrolidin-2-one
SMILESCCS(=O)(=O)N1CCN(C2CCN(CCC(C)C)C2=O)CC1
InChIInChI=1S/C15H29N3O3S/c1-4-22(20,21)18-11-9-16(10-12-18)14-6-8-17(15(14)19)7-5-13(2)3/h13-14H,4-12H2,1-3H3
InChIKeyWGTHVIYVZAQROZ-UHFFFAOYSA-N
XLogP0.60
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylsulfonylpiperazin-1-yl)-1-(3-methylbutyl)pyrrolidin-2-one?
The IUPAC name of 3-(4-ethylsulfonylpiperazin-1-yl)-1-(3-methylbutyl)pyrrolidin-2-one (CID 91913088) is 3-(4-ethylsulfonylpiperazin-1-yl)-1-(3-methylbutyl)pyrrolidin-2-one.
What is the SMILES notation for 3-(4-ethylsulfonylpiperazin-1-yl)-1-(3-methylbutyl)pyrrolidin-2-one?
The canonical SMILES for 3-(4-ethylsulfonylpiperazin-1-yl)-1-(3-methylbutyl)pyrrolidin-2-one is CCS(=O)(=O)N1CCN(C2CCN(CCC(C)C)C2=O)CC1.
What is the InChIKey of 3-(4-ethylsulfonylpiperazin-1-yl)-1-(3-methylbutyl)pyrrolidin-2-one?
The InChIKey is WGTHVIYVZAQROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O3S/c1-4-22(20,21)18-11-9-16(10-12-18)14-6-8-17(15(14)19)7-5-13(2)3/h13-14H,4-12H2,1-3H3.
What are the key properties of 3-(4-ethylsulfonylpiperazin-1-yl)-1-(3-methylbutyl)pyrrolidin-2-one?
3-(4-ethylsulfonylpiperazin-1-yl)-1-(3-methylbutyl)pyrrolidin-2-one has a molecular weight of 331.48 g/mol, XLogP of 0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylsulfonylpiperazin-1-yl)-1-(3-methylbutyl)pyrrolidin-2-one is sourced from PubChem (CID 91913088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).