1-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-2-one

C16H23NO3S — CID 134833333

IUPAC1-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-2-one
SMILESCCC(=O)CC1CCCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO3S/c1-3-15(18)12-14-6-4-5-11-17(14)21(19,20)16-9-7-13(2)8-10-16/h7-10,14H,3-6,11-12H2,1-2H3
InChIKeyUHVWNYYUAVTKPF-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.91
Rot. Bonds5

About 1-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-2-one

1-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-2-one (PubChem CID 134833333) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-2-one.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-2-one
PubChem CID134833333
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name1-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-2-one
SMILESCCC(=O)CC1CCCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO3S/c1-3-15(18)12-14-6-4-5-11-17(14)21(19,20)16-9-7-13(2)8-10-16/h7-10,14H,3-6,11-12H2,1-2H3
InChIKeyUHVWNYYUAVTKPF-UHFFFAOYSA-N
XLogP2.91
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Tosylpiperidin-4-one
CID 560957
2,5-Dimethyl-1-(toluene-4-sulfonyl)-piperidin-4-one
CID 3109998
N-ethyl-4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 3161026
8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 24180659
1-(4-Methyl benzene)-sulfonyl-cis-2,6-dimethylpiperidine
CID 27764355
8a-benzyl-2-tosyl-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442926
(R)-8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442927
4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-N-propylbenzenesulfonamide
CID 653436
N-cyclohexyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 1006987
N-tert-butyl-4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 1007879
4-(3-oxo-3-piperidin-1-ylpropyl)-N-propan-2-ylbenzenesulfonamide
CID 1090373
N-methyl-N-(1-methylpiperidin-4-yl)-4-propylbenzenesulfonamide
CID 3731509

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-2-one?
The IUPAC name of 1-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-2-one (CID 134833333) is 1-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-2-one.
What is the SMILES notation for 1-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-2-one?
The canonical SMILES for 1-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-2-one is CCC(=O)CC1CCCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-2-one?
The InChIKey is UHVWNYYUAVTKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-3-15(18)12-14-6-4-5-11-17(14)21(19,20)16-9-7-13(2)8-10-16/h7-10,14H,3-6,11-12H2,1-2H3.
What are the key properties of 1-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-2-one?
1-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-2-one has a molecular weight of 309.43 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]butan-2-one is sourced from PubChem (CID 134833333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).