3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-3-phenylbutan-1-one

C16H24N2O3S — CID 110346854

IUPAC3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-3-phenylbutan-1-one
SMILESCC(C)(CC(=O)N1CCN(S(C)(=O)=O)CC1)c1ccccc1
InChIInChI=1S/C16H24N2O3S/c1-16(2,14-7-5-4-6-8-14)13-15(19)17-9-11-18(12-10-17)22(3,20)21/h4-8H,9-13H2,1-3H3
InChIKeyIAFDWSGUUFFDJO-UHFFFAOYSA-N
MW324.45 g/mol
LogP1.46
Rot. Bonds4

About 3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-3-phenylbutan-1-one

3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-3-phenylbutan-1-one (PubChem CID 110346854) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-3-phenylbutan-1-one.

Molecular Properties

Compound Name3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-3-phenylbutan-1-one
PubChem CID110346854
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-3-phenylbutan-1-one
SMILESCC(C)(CC(=O)N1CCN(S(C)(=O)=O)CC1)c1ccccc1
InChIInChI=1S/C16H24N2O3S/c1-16(2,14-7-5-4-6-8-14)13-15(19)17-9-11-18(12-10-17)22(3,20)21/h4-8H,9-13H2,1-3H3
InChIKeyIAFDWSGUUFFDJO-UHFFFAOYSA-N
XLogP1.46
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 60594247
3-methyl-1-[4-(2-phenoxyacetyl)piperazin-1-yl]-3-phenylbutan-1-one
CID 110346834
3-methyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 60596051
1-(4-methylsulfonylpiperazin-1-yl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione
CID 29136351
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-3-methyl-3-phenylbutan-1-one
CID 110346847
1-(4-methylsulfonylpiperazin-1-yl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 17430046
3-methyl-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-3-phenylbutan-1-one
CID 110304853
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenylbenzoate
CID 27912347
(2S)-1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one
CID 1246525
3-(2-chlorophenyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 51252212
3-methyl-3-phenyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one
CID 110308176
5,5-dimethyl-1-(4-methylsulfonylpiperazin-1-yl)hexan-1-one
CID 130266325

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-3-phenylbutan-1-one?
The IUPAC name of 3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-3-phenylbutan-1-one (CID 110346854) is 3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-3-phenylbutan-1-one.
What is the SMILES notation for 3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-3-phenylbutan-1-one?
The canonical SMILES for 3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-3-phenylbutan-1-one is CC(C)(CC(=O)N1CCN(S(C)(=O)=O)CC1)c1ccccc1.
What is the InChIKey of 3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-3-phenylbutan-1-one?
The InChIKey is IAFDWSGUUFFDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-16(2,14-7-5-4-6-8-14)13-15(19)17-9-11-18(12-10-17)22(3,20)21/h4-8H,9-13H2,1-3H3.
What are the key properties of 3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-3-phenylbutan-1-one?
3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-3-phenylbutan-1-one has a molecular weight of 324.45 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-3-phenylbutan-1-one is sourced from PubChem (CID 110346854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).