3-(chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine

C11H20ClNO3S — CID 55188212

IUPAC3-(chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine
SMILESO=S(=O)(C1CCOCC1)N1CCCC(CCl)C1
InChIInChI=1S/C11H20ClNO3S/c12-8-10-2-1-5-13(9-10)17(14,15)11-3-6-16-7-4-11/h10-11H,1-9H2
InChIKeyHRMXROGQJYZIHS-UHFFFAOYSA-N
MW281.81 g/mol
LogP1.45
Rot. Bonds3

About 3-(chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine

3-(chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine (PubChem CID 55188212) has the molecular formula C11H20ClNO3S and a molecular weight of 281.81 g/mol. Its IUPAC name is 3-(chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine.

Molecular Properties

Compound Name3-(chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine
PubChem CID55188212
Molecular FormulaC11H20ClNO3S
Molecular Weight281.81 g/mol
Exact Mass281.09
IUPAC Name3-(chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine
SMILESO=S(=O)(C1CCOCC1)N1CCCC(CCl)C1
InChIInChI=1S/C11H20ClNO3S/c12-8-10-2-1-5-13(9-10)17(14,15)11-3-6-16-7-4-11/h10-11H,1-9H2
InChIKeyHRMXROGQJYZIHS-UHFFFAOYSA-N
XLogP1.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine?
The IUPAC name of 3-(chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine (CID 55188212) is 3-(chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine.
What is the SMILES notation for 3-(chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine?
The canonical SMILES for 3-(chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine is O=S(=O)(C1CCOCC1)N1CCCC(CCl)C1.
What is the InChIKey of 3-(chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine?
The InChIKey is HRMXROGQJYZIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO3S/c12-8-10-2-1-5-13(9-10)17(14,15)11-3-6-16-7-4-11/h10-11H,1-9H2.
What are the key properties of 3-(chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine?
3-(chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine has a molecular weight of 281.81 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-(oxan-4-ylsulfonyl)piperidine is sourced from PubChem (CID 55188212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).