1-[2-(chloromethyl)piperidin-1-yl]sulfonylazepane

C12H23ClN2O2S — CID 63396354

IUPAC1-[2-(chloromethyl)piperidin-1-yl]sulfonylazepane
SMILESO=S(=O)(N1CCCCCC1)N1CCCCC1CCl
InChIInChI=1S/C12H23ClN2O2S/c13-11-12-7-3-6-10-15(12)18(16,17)14-8-4-1-2-5-9-14/h12H,1-11H2
InChIKeyIJJZRAPOAYHJFD-UHFFFAOYSA-N
MW294.85 g/mol
LogP2.20
Rot. Bonds3

About 1-[2-(chloromethyl)piperidin-1-yl]sulfonylazepane

1-[2-(chloromethyl)piperidin-1-yl]sulfonylazepane (PubChem CID 63396354) has the molecular formula C12H23ClN2O2S and a molecular weight of 294.85 g/mol. Its IUPAC name is 1-[2-(chloromethyl)piperidin-1-yl]sulfonylazepane.

Molecular Properties

Compound Name1-[2-(chloromethyl)piperidin-1-yl]sulfonylazepane
PubChem CID63396354
Molecular FormulaC12H23ClN2O2S
Molecular Weight294.85 g/mol
Exact Mass294.12
IUPAC Name1-[2-(chloromethyl)piperidin-1-yl]sulfonylazepane
SMILESO=S(=O)(N1CCCCCC1)N1CCCCC1CCl
InChIInChI=1S/C12H23ClN2O2S/c13-11-12-7-3-6-10-15(12)18(16,17)14-8-4-1-2-5-9-14/h12H,1-11H2
InChIKeyIJJZRAPOAYHJFD-UHFFFAOYSA-N
XLogP2.20
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.85
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)piperidin-1-yl]sulfonylazepane?
The IUPAC name of 1-[2-(chloromethyl)piperidin-1-yl]sulfonylazepane (CID 63396354) is 1-[2-(chloromethyl)piperidin-1-yl]sulfonylazepane.
What is the SMILES notation for 1-[2-(chloromethyl)piperidin-1-yl]sulfonylazepane?
The canonical SMILES for 1-[2-(chloromethyl)piperidin-1-yl]sulfonylazepane is O=S(=O)(N1CCCCCC1)N1CCCCC1CCl.
What is the InChIKey of 1-[2-(chloromethyl)piperidin-1-yl]sulfonylazepane?
The InChIKey is IJJZRAPOAYHJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClN2O2S/c13-11-12-7-3-6-10-15(12)18(16,17)14-8-4-1-2-5-9-14/h12H,1-11H2.
What are the key properties of 1-[2-(chloromethyl)piperidin-1-yl]sulfonylazepane?
1-[2-(chloromethyl)piperidin-1-yl]sulfonylazepane has a molecular weight of 294.85 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)piperidin-1-yl]sulfonylazepane is sourced from PubChem (CID 63396354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).