3-(4-benzylsulfonylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrolidin-2-one

C18H27N3O4S — CID 91925736

IUPAC3-(4-benzylsulfonylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C18H27N3O4S/c1-25-14-13-20-8-7-17(18(20)22)19-9-11-21(12-10-19)26(23,24)15-16-5-3-2-4-6-16/h2-6,17H,7-15H2,1H3
InChIKeyTUPBIIYTRAXCIM-UHFFFAOYSA-N
MW381.50 g/mol
LogP0.38
Rot. Bonds7

About 3-(4-benzylsulfonylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrolidin-2-one

3-(4-benzylsulfonylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrolidin-2-one (PubChem CID 91925736) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-(4-benzylsulfonylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-(4-benzylsulfonylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrolidin-2-one
PubChem CID91925736
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name3-(4-benzylsulfonylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C18H27N3O4S/c1-25-14-13-20-8-7-17(18(20)22)19-9-11-21(12-10-19)26(23,24)15-16-5-3-2-4-6-16/h2-6,17H,7-15H2,1H3
InChIKeyTUPBIIYTRAXCIM-UHFFFAOYSA-N
XLogP0.38
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-benzylsulfonylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylsulfonylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrolidin-2-one?
The IUPAC name of 3-(4-benzylsulfonylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrolidin-2-one (CID 91925736) is 3-(4-benzylsulfonylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-(4-benzylsulfonylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrolidin-2-one?
The canonical SMILES for 3-(4-benzylsulfonylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrolidin-2-one is COCCN1CCC(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)C1=O.
What is the InChIKey of 3-(4-benzylsulfonylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrolidin-2-one?
The InChIKey is TUPBIIYTRAXCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-25-14-13-20-8-7-17(18(20)22)19-9-11-21(12-10-19)26(23,24)15-16-5-3-2-4-6-16/h2-6,17H,7-15H2,1H3.
What are the key properties of 3-(4-benzylsulfonylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrolidin-2-one?
3-(4-benzylsulfonylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrolidin-2-one has a molecular weight of 381.50 g/mol, XLogP of 0.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylsulfonylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 91925736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).