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

C13H24N2O2S — CID 79611477

IUPACN-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-3-en-1-amine
SMILESCS(=O)(=O)N1CCCC(CNC2CC=CCC2)C1
InChIInChI=1S/C13H24N2O2S/c1-18(16,17)15-9-5-6-12(11-15)10-14-13-7-3-2-4-8-13/h2-3,12-14H,4-11H2,1H3
InChIKeyYUTCAZWPZNLMHU-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.36
Rot. Bonds4

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

N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-3-en-1-amine (PubChem CID 79611477) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-3-en-1-amine.

Molecular Properties

Compound NameN-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-3-en-1-amine
PubChem CID79611477
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC NameN-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-3-en-1-amine
SMILESCS(=O)(=O)N1CCCC(CNC2CC=CCC2)C1
InChIInChI=1S/C13H24N2O2S/c1-18(16,17)15-9-5-6-12(11-15)10-14-13-7-3-2-4-8-13/h2-3,12-14H,4-11H2,1H3
InChIKeyYUTCAZWPZNLMHU-UHFFFAOYSA-N
XLogP1.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.36
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 N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-3-en-1-amine?
The IUPAC name of N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-3-en-1-amine (CID 79611477) is N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-3-en-1-amine.
What is the SMILES notation for N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-3-en-1-amine?
The canonical SMILES for N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-3-en-1-amine is CS(=O)(=O)N1CCCC(CNC2CC=CCC2)C1.
What is the InChIKey of N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-3-en-1-amine?
The InChIKey is YUTCAZWPZNLMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-18(16,17)15-9-5-6-12(11-15)10-14-13-7-3-2-4-8-13/h2-3,12-14H,4-11H2,1H3.
What are the key properties of N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-3-en-1-amine?
N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-3-en-1-amine has a molecular weight of 272.41 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohex-3-en-1-amine is sourced from PubChem (CID 79611477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).