3,3,5,5-tetramethyl-1-[(E)-2-(4-methylphenyl)sulfonylethenyl]piperidin-4-one

C18H25NO3S — CID 10616798

IUPAC3,3,5,5-tetramethyl-1-[(E)-2-(4-methylphenyl)sulfonylethenyl]piperidin-4-one
SMILESCc1ccc(S(=O)(=O)/C=C/N2CC(C)(C)C(=O)C(C)(C)C2)cc1
InChIInChI=1S/C18H25NO3S/c1-14-6-8-15(9-7-14)23(21,22)11-10-19-12-17(2,3)16(20)18(4,5)13-19/h6-11H,12-13H2,1-5H3/b11-10+
InChIKeyICBGWIDOGPPHHK-ZHACJKMWSA-N
MW335.47 g/mol
LogP3.18
Rot. Bonds3

About 3,3,5,5-tetramethyl-1-[(E)-2-(4-methylphenyl)sulfonylethenyl]piperidin-4-one

3,3,5,5-tetramethyl-1-[(E)-2-(4-methylphenyl)sulfonylethenyl]piperidin-4-one (PubChem CID 10616798) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 3,3,5,5-tetramethyl-1-[(E)-2-(4-methylphenyl)sulfonylethenyl]piperidin-4-one.

Molecular Properties

Compound Name3,3,5,5-tetramethyl-1-[(E)-2-(4-methylphenyl)sulfonylethenyl]piperidin-4-one
PubChem CID10616798
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name3,3,5,5-tetramethyl-1-[(E)-2-(4-methylphenyl)sulfonylethenyl]piperidin-4-one
SMILESCc1ccc(S(=O)(=O)/C=C/N2CC(C)(C)C(=O)C(C)(C)C2)cc1
InChIInChI=1S/C18H25NO3S/c1-14-6-8-15(9-7-14)23(21,22)11-10-19-12-17(2,3)16(20)18(4,5)13-19/h6-11H,12-13H2,1-5H3/b11-10+
InChIKeyICBGWIDOGPPHHK-ZHACJKMWSA-N
XLogP3.18
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,5,5-tetramethyl-1-[(E)-2-(4-methylphenyl)sulfonylethenyl]piperidin-4-one?
The IUPAC name of 3,3,5,5-tetramethyl-1-[(E)-2-(4-methylphenyl)sulfonylethenyl]piperidin-4-one (CID 10616798) is 3,3,5,5-tetramethyl-1-[(E)-2-(4-methylphenyl)sulfonylethenyl]piperidin-4-one.
What is the SMILES notation for 3,3,5,5-tetramethyl-1-[(E)-2-(4-methylphenyl)sulfonylethenyl]piperidin-4-one?
The canonical SMILES for 3,3,5,5-tetramethyl-1-[(E)-2-(4-methylphenyl)sulfonylethenyl]piperidin-4-one is Cc1ccc(S(=O)(=O)/C=C/N2CC(C)(C)C(=O)C(C)(C)C2)cc1.
What is the InChIKey of 3,3,5,5-tetramethyl-1-[(E)-2-(4-methylphenyl)sulfonylethenyl]piperidin-4-one?
The InChIKey is ICBGWIDOGPPHHK-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-14-6-8-15(9-7-14)23(21,22)11-10-19-12-17(2,3)16(20)18(4,5)13-19/h6-11H,12-13H2,1-5H3/b11-10+.
What are the key properties of 3,3,5,5-tetramethyl-1-[(E)-2-(4-methylphenyl)sulfonylethenyl]piperidin-4-one?
3,3,5,5-tetramethyl-1-[(E)-2-(4-methylphenyl)sulfonylethenyl]piperidin-4-one has a molecular weight of 335.47 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5-tetramethyl-1-[(E)-2-(4-methylphenyl)sulfonylethenyl]piperidin-4-one is sourced from PubChem (CID 10616798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).