2,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-one

C14H19NO3S — CID 3109998

IUPAC2,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
SMILESCc1ccc(S(=O)(=O)N2CC(C)C(=O)CC2C)cc1
InChIInChI=1S/C14H19NO3S/c1-10-4-6-13(7-5-10)19(17,18)15-9-11(2)14(16)8-12(15)3/h4-7,11-12H,8-9H2,1-3H3
InChIKeyRPFGLPAETUMBNP-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.98
Rot. Bonds2

About 2,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-one

2,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-one (PubChem CID 3109998) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-one.

Molecular Properties

Compound Name2,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
PubChem CID3109998
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
SMILESCc1ccc(S(=O)(=O)N2CC(C)C(=O)CC2C)cc1
InChIInChI=1S/C14H19NO3S/c1-10-4-6-13(7-5-10)19(17,18)15-9-11(2)14(16)8-12(15)3/h4-7,11-12H,8-9H2,1-3H3
InChIKeyRPFGLPAETUMBNP-UHFFFAOYSA-N
XLogP1.98
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-one?
The IUPAC name of 2,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-one (CID 3109998) is 2,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-one.
What is the SMILES notation for 2,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-one?
The canonical SMILES for 2,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-one is Cc1ccc(S(=O)(=O)N2CC(C)C(=O)CC2C)cc1.
What is the InChIKey of 2,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-one?
The InChIKey is RPFGLPAETUMBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10-4-6-13(7-5-10)19(17,18)15-9-11(2)14(16)8-12(15)3/h4-7,11-12H,8-9H2,1-3H3.
What are the key properties of 2,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-one?
2,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-one has a molecular weight of 281.38 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-one is sourced from PubChem (CID 3109998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).