1-benzyl-3-methyl-4-(3-methylsulfonylpropanoyl)piperazin-2-one

C16H22N2O4S — CID 131911909

IUPAC1-benzyl-3-methyl-4-(3-methylsulfonylpropanoyl)piperazin-2-one
SMILESCC1C(=O)N(Cc2ccccc2)CCN1C(=O)CCS(C)(=O)=O
InChIInChI=1S/C16H22N2O4S/c1-13-16(20)17(12-14-6-4-3-5-7-14)9-10-18(13)15(19)8-11-23(2,21)22/h3-7,13H,8-12H2,1-2H3
InChIKeyWBCHIQAAOBXXDE-UHFFFAOYSA-N
MW338.43 g/mol
LogP0.68
Rot. Bonds5

About 1-benzyl-3-methyl-4-(3-methylsulfonylpropanoyl)piperazin-2-one

1-benzyl-3-methyl-4-(3-methylsulfonylpropanoyl)piperazin-2-one (PubChem CID 131911909) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-benzyl-3-methyl-4-(3-methylsulfonylpropanoyl)piperazin-2-one.

Molecular Properties

Compound Name1-benzyl-3-methyl-4-(3-methylsulfonylpropanoyl)piperazin-2-one
PubChem CID131911909
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name1-benzyl-3-methyl-4-(3-methylsulfonylpropanoyl)piperazin-2-one
SMILESCC1C(=O)N(Cc2ccccc2)CCN1C(=O)CCS(C)(=O)=O
InChIInChI=1S/C16H22N2O4S/c1-13-16(20)17(12-14-6-4-3-5-7-14)9-10-18(13)15(19)8-11-23(2,21)22/h3-7,13H,8-12H2,1-2H3
InChIKeyWBCHIQAAOBXXDE-UHFFFAOYSA-N
XLogP0.68
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-benzyl-3-methyl-4-(3-methylsulfonylpropanoyl)piperazin-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 1-benzyl-3-methyl-4-(3-methylsulfonylpropanoyl)piperazin-2-one?
The IUPAC name of 1-benzyl-3-methyl-4-(3-methylsulfonylpropanoyl)piperazin-2-one (CID 131911909) is 1-benzyl-3-methyl-4-(3-methylsulfonylpropanoyl)piperazin-2-one.
What is the SMILES notation for 1-benzyl-3-methyl-4-(3-methylsulfonylpropanoyl)piperazin-2-one?
The canonical SMILES for 1-benzyl-3-methyl-4-(3-methylsulfonylpropanoyl)piperazin-2-one is CC1C(=O)N(Cc2ccccc2)CCN1C(=O)CCS(C)(=O)=O.
What is the InChIKey of 1-benzyl-3-methyl-4-(3-methylsulfonylpropanoyl)piperazin-2-one?
The InChIKey is WBCHIQAAOBXXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-13-16(20)17(12-14-6-4-3-5-7-14)9-10-18(13)15(19)8-11-23(2,21)22/h3-7,13H,8-12H2,1-2H3.
What are the key properties of 1-benzyl-3-methyl-4-(3-methylsulfonylpropanoyl)piperazin-2-one?
1-benzyl-3-methyl-4-(3-methylsulfonylpropanoyl)piperazin-2-one has a molecular weight of 338.43 g/mol, XLogP of 0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-4-(3-methylsulfonylpropanoyl)piperazin-2-one is sourced from PubChem (CID 131911909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).