1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propan-1-one

C15H21NO3S — CID 84581557

IUPAC1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propan-1-one
SMILESCCC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C15H21NO3S/c1-3-15(17)13-8-10-16(11-9-13)20(18,19)14-6-4-12(2)5-7-14/h4-7,13H,3,8-11H2,1-2H3
InChIKeyNEPTZZGKRCPZON-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.37
Rot. Bonds4

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

1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propan-1-one (PubChem CID 84581557) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propan-1-one
PubChem CID84581557
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propan-1-one
SMILESCCC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C15H21NO3S/c1-3-15(17)13-8-10-16(11-9-13)20(18,19)14-6-4-12(2)5-7-14/h4-7,13H,3,8-11H2,1-2H3
InChIKeyNEPTZZGKRCPZON-UHFFFAOYSA-N
XLogP2.37
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Piperidine, 1-(p-tolylsulfonyl)-
CID 78431
1-Tosylpiperidin-4-one
CID 560957
3-Methyl-1-[(4-methylphenyl)sulfonyl]piperidine
CID 2842402
Ethyl 1-[(4-methylphenyl)sulfonyl]piperidine-4-carboxylate
CID 818681
1-(p-Toluenesulfonyl)-2-pyrrolidinone
CID 563071
3-Methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 717239
2,5-Dimethyl-1-(toluene-4-sulfonyl)-piperidin-4-one
CID 3109998
1-[(4-Ethylphenyl)sulfonyl]piperidine-4-carboxylic acid
CID 723331
1-(4-Methyl benzene)-sulfonyl-cis-2,6-dimethylpiperidine
CID 27764355
1-((4-Methylphenyl)sulfonyl)-4-piperidinecarboxylic acid
CID 737840
4-Methyl-1-tosylpiperidine
CID 755367
p-Toluenesulfonamide, N,N-diisobutyl-
CID 347533

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propan-1-one?
The IUPAC name of 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propan-1-one (CID 84581557) is 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propan-1-one.
What is the SMILES notation for 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propan-1-one?
The canonical SMILES for 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propan-1-one is CCC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propan-1-one?
The InChIKey is NEPTZZGKRCPZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-3-15(17)13-8-10-16(11-9-13)20(18,19)14-6-4-12(2)5-7-14/h4-7,13H,3,8-11H2,1-2H3.
What are the key properties of 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propan-1-one?
1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propan-1-one has a molecular weight of 295.40 g/mol, XLogP of 2.37, 4 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-4-yl]propan-1-one is sourced from PubChem (CID 84581557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).