2-(2-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine

C12H24ClNO3S — CID 79601215

IUPAC2-(2-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine
SMILESCC(C)OCCS(=O)(=O)N1CCCCC1CCCl
InChIInChI=1S/C12H24ClNO3S/c1-11(2)17-9-10-18(15,16)14-8-4-3-5-12(14)6-7-13/h11-12H,3-10H2,1-2H3
InChIKeyXGQARVUURLGRQF-UHFFFAOYSA-N
MW297.85 g/mol
LogP2.22
Rot. Bonds7

About 2-(2-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine

2-(2-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine (PubChem CID 79601215) has the molecular formula C12H24ClNO3S and a molecular weight of 297.85 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine
PubChem CID79601215
Molecular FormulaC12H24ClNO3S
Molecular Weight297.85 g/mol
Exact Mass297.12
IUPAC Name2-(2-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine
SMILESCC(C)OCCS(=O)(=O)N1CCCCC1CCCl
InChIInChI=1S/C12H24ClNO3S/c1-11(2)17-9-10-18(15,16)14-8-4-3-5-12(14)6-7-13/h11-12H,3-10H2,1-2H3
InChIKeyXGQARVUURLGRQF-UHFFFAOYSA-N
XLogP2.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.85
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(2-propan-2-yloxyethylsulfonyl)piperidin-2-yl]methyl]propan-2-amine
CID 79599985
1-[1-(2-propan-2-yloxyethylsulfonyl)piperidin-2-yl]propan-2-ol
CID 79594908
[1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-2-yl]methanol
CID 79594903
1-[1-(2-propan-2-yloxyethylsulfonyl)azepan-2-yl]propan-2-one
CID 79593615
1-(2-propan-2-yloxyethylsulfonyl)azepane-2-carboxylic acid
CID 79594113
(2S)-1-methylsulfonyl-2-(2-propan-2-yloxyethyl)piperidine
CID 96516255
2-(chloromethyl)-1-(2-methoxyethylsulfonyl)piperidine
CID 63396955
2-[1-(2-propan-2-yloxyethylsulfonyl)piperidin-2-yl]cyclopentan-1-ol
CID 79592858
2-[1-(3-chloropropylsulfonyl)piperidin-2-yl]ethanol
CID 43654461
1-(2-propan-2-yloxyethylsulfonyl)azepane
CID 79229911
1-(3-chloropropylsulfonyl)-2-ethylazepane
CID 104691218
2-(3-chloropropyl)-1-propylsulfonylpyrrolidine
CID 63400983

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine?
The IUPAC name of 2-(2-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine (CID 79601215) is 2-(2-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine.
What is the SMILES notation for 2-(2-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine?
The canonical SMILES for 2-(2-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine is CC(C)OCCS(=O)(=O)N1CCCCC1CCCl.
What is the InChIKey of 2-(2-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine?
The InChIKey is XGQARVUURLGRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClNO3S/c1-11(2)17-9-10-18(15,16)14-8-4-3-5-12(14)6-7-13/h11-12H,3-10H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine?
2-(2-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine has a molecular weight of 297.85 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine is sourced from PubChem (CID 79601215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).