3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-2-en-1-amine

C13H24N2O2S — CID 79622227

IUPAC3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-2-en-1-amine
SMILESCS(=O)(=O)N1CCCC(CC2=CC(N)CCC2)C1
InChIInChI=1S/C13H24N2O2S/c1-18(16,17)15-7-3-5-12(10-15)8-11-4-2-6-13(14)9-11/h9,12-13H,2-8,10,14H2,1H3
InChIKeyQYNZMCUUNUGAQI-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.49
Rot. Bonds3

About 3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-2-en-1-amine

3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-2-en-1-amine (PubChem CID 79622227) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is 3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-2-en-1-amine.

Molecular Properties

Compound Name3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-2-en-1-amine
PubChem CID79622227
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-2-en-1-amine
SMILESCS(=O)(=O)N1CCCC(CC2=CC(N)CCC2)C1
InChIInChI=1S/C13H24N2O2S/c1-18(16,17)15-7-3-5-12(10-15)8-11-4-2-6-13(14)9-11/h9,12-13H,2-8,10,14H2,1H3
InChIKeyQYNZMCUUNUGAQI-UHFFFAOYSA-N
XLogP1.49
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-2-en-1-amine?
The IUPAC name of 3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-2-en-1-amine (CID 79622227) is 3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-2-en-1-amine.
What is the SMILES notation for 3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-2-en-1-amine?
The canonical SMILES for 3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-2-en-1-amine is CS(=O)(=O)N1CCCC(CC2=CC(N)CCC2)C1.
What is the InChIKey of 3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-2-en-1-amine?
The InChIKey is QYNZMCUUNUGAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-18(16,17)15-7-3-5-12(10-15)8-11-4-2-6-13(14)9-11/h9,12-13H,2-8,10,14H2,1H3.
What are the key properties of 3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-2-en-1-amine?
3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-2-en-1-amine has a molecular weight of 272.41 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-2-en-1-amine is sourced from PubChem (CID 79622227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).