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

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Related Compounds

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CID 848132
N-methyl-1-[3-(methylthio)propanoyl]-N-(2-phenylethyl)piperidin-3-amine
CID 23723498
N-[(4-fluorophenyl)methyl]-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 6463729
N-benzyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
CID 848134
N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
CID 982232
N-[2-(4-Ethyl-piperazin-1-yl)-2-oxo-ethyl]-N-phenethyl-methanesulfonamide
CID 1093324
N-(1,1-dioxidotetrahydro-3-thienyl)-N-(4-fluorobenzyl)-3-methylbutanamide
CID 2986788
N-benzyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 2999341
3-(benzenesulfonyl)-N-[2-(dimethylamino)-2-phenylethyl]propanamide
CID 3476149
N-{2-[Benzyl(methyl)amino]ethyl}-3-[(4-methylphenyl)methanesulfonyl]propanamide
CID 4173905
2-(4-(Methylsulfonyl)phenyl)-3-pentyl-1,3-thiazinan-4-one
CID 54586995
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(4-fluorobenzyl)pentanamide
CID 4244101

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).