2,2-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-one

C14H19NO3S — CID 15638963

IUPAC2,2-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-one
SMILESCc1ccc(S(=O)(=O)N2CCCC(=O)C2(C)C)cc1
InChIInChI=1S/C14H19NO3S/c1-11-6-8-12(9-7-11)19(17,18)15-10-4-5-13(16)14(15,2)3/h6-9H,4-5,10H2,1-3H3
InChIKeyLWCDVZHQZUZXHN-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.13
Rot. Bonds2

About 2,2-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-one

2,2-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-one (PubChem CID 15638963) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2,2-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-one
PubChem CID15638963
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2,2-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-one
SMILESCc1ccc(S(=O)(=O)N2CCCC(=O)C2(C)C)cc1
InChIInChI=1S/C14H19NO3S/c1-11-6-8-12(9-7-11)19(17,18)15-10-4-5-13(16)14(15,2)3/h6-9H,4-5,10H2,1-3H3
InChIKeyLWCDVZHQZUZXHN-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-one?
The IUPAC name of 2,2-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-one (CID 15638963) is 2,2-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-one.
What is the SMILES notation for 2,2-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-one?
The canonical SMILES for 2,2-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-one is Cc1ccc(S(=O)(=O)N2CCCC(=O)C2(C)C)cc1.
What is the InChIKey of 2,2-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-one?
The InChIKey is LWCDVZHQZUZXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-11-6-8-12(9-7-11)19(17,18)15-10-4-5-13(16)14(15,2)3/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-one?
2,2-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-one has a molecular weight of 281.38 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-one is sourced from PubChem (CID 15638963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).