1-[4-(3,5-dimethyl-1-adamantyl)phenyl]sulfonylpiperidine

C23H33NO2S — CID 5032865

IUPAC1-[4-(3,5-dimethyl-1-adamantyl)phenyl]sulfonylpiperidine
SMILESCC12CC3CC(C)(C1)CC(c1ccc(S(=O)(=O)N4CCCCC4)cc1)(C3)C2
InChIInChI=1S/C23H33NO2S/c1-21-12-18-13-22(2,15-21)17-23(14-18,16-21)19-6-8-20(9-7-19)27(25,26)24-10-4-3-5-11-24/h6-9,18H,3-5,10-17H2,1-2H3
InChIKeyARQNVUMYNYCPND-UHFFFAOYSA-N
MW387.59 g/mol
LogP5.11
Rot. Bonds3

About 1-[4-(3,5-dimethyl-1-adamantyl)phenyl]sulfonylpiperidine

1-[4-(3,5-dimethyl-1-adamantyl)phenyl]sulfonylpiperidine (PubChem CID 5032865) has the molecular formula C23H33NO2S and a molecular weight of 387.59 g/mol. Its IUPAC name is 1-[4-(3,5-dimethyl-1-adamantyl)phenyl]sulfonylpiperidine.

Molecular Properties

Compound Name1-[4-(3,5-dimethyl-1-adamantyl)phenyl]sulfonylpiperidine
PubChem CID5032865
Molecular FormulaC23H33NO2S
Molecular Weight387.59 g/mol
Exact Mass387.22
IUPAC Name1-[4-(3,5-dimethyl-1-adamantyl)phenyl]sulfonylpiperidine
SMILESCC12CC3CC(C)(C1)CC(c1ccc(S(=O)(=O)N4CCCCC4)cc1)(C3)C2
InChIInChI=1S/C23H33NO2S/c1-21-12-18-13-22(2,15-21)17-23(14-18,16-21)19-6-8-20(9-7-19)27(25,26)24-10-4-3-5-11-24/h6-9,18H,3-5,10-17H2,1-2H3
InChIKeyARQNVUMYNYCPND-UHFFFAOYSA-N
XLogP5.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.59
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethyl-1-adamantyl)phenyl]sulfonylpiperidine?
The IUPAC name of 1-[4-(3,5-dimethyl-1-adamantyl)phenyl]sulfonylpiperidine (CID 5032865) is 1-[4-(3,5-dimethyl-1-adamantyl)phenyl]sulfonylpiperidine.
What is the SMILES notation for 1-[4-(3,5-dimethyl-1-adamantyl)phenyl]sulfonylpiperidine?
The canonical SMILES for 1-[4-(3,5-dimethyl-1-adamantyl)phenyl]sulfonylpiperidine is CC12CC3CC(C)(C1)CC(c1ccc(S(=O)(=O)N4CCCCC4)cc1)(C3)C2.
What is the InChIKey of 1-[4-(3,5-dimethyl-1-adamantyl)phenyl]sulfonylpiperidine?
The InChIKey is ARQNVUMYNYCPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO2S/c1-21-12-18-13-22(2,15-21)17-23(14-18,16-21)19-6-8-20(9-7-19)27(25,26)24-10-4-3-5-11-24/h6-9,18H,3-5,10-17H2,1-2H3.
What are the key properties of 1-[4-(3,5-dimethyl-1-adamantyl)phenyl]sulfonylpiperidine?
1-[4-(3,5-dimethyl-1-adamantyl)phenyl]sulfonylpiperidine has a molecular weight of 387.59 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethyl-1-adamantyl)phenyl]sulfonylpiperidine is sourced from PubChem (CID 5032865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).