3-(2-chloroethyl)-1-(2-ethoxyethylsulfonyl)piperidine

C11H22ClNO3S — CID 63400632

IUPAC3-(2-chloroethyl)-1-(2-ethoxyethylsulfonyl)piperidine
SMILESCCOCCS(=O)(=O)N1CCCC(CCCl)C1
InChIInChI=1S/C11H22ClNO3S/c1-2-16-8-9-17(14,15)13-7-3-4-11(10-13)5-6-12/h11H,2-10H2,1H3
InChIKeyHILDBZZKUSYYBT-UHFFFAOYSA-N
MW283.82 g/mol
LogP1.69
Rot. Bonds7

About 3-(2-chloroethyl)-1-(2-ethoxyethylsulfonyl)piperidine

3-(2-chloroethyl)-1-(2-ethoxyethylsulfonyl)piperidine (PubChem CID 63400632) has the molecular formula C11H22ClNO3S and a molecular weight of 283.82 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1-(2-ethoxyethylsulfonyl)piperidine.

Molecular Properties

Compound Name3-(2-chloroethyl)-1-(2-ethoxyethylsulfonyl)piperidine
PubChem CID63400632
Molecular FormulaC11H22ClNO3S
Molecular Weight283.82 g/mol
Exact Mass283.10
IUPAC Name3-(2-chloroethyl)-1-(2-ethoxyethylsulfonyl)piperidine
SMILESCCOCCS(=O)(=O)N1CCCC(CCCl)C1
InChIInChI=1S/C11H22ClNO3S/c1-2-16-8-9-17(14,15)13-7-3-4-11(10-13)5-6-12/h11H,2-10H2,1H3
InChIKeyHILDBZZKUSYYBT-UHFFFAOYSA-N
XLogP1.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.82
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-1-(2-ethoxyethylsulfonyl)piperidine?
The IUPAC name of 3-(2-chloroethyl)-1-(2-ethoxyethylsulfonyl)piperidine (CID 63400632) is 3-(2-chloroethyl)-1-(2-ethoxyethylsulfonyl)piperidine.
What is the SMILES notation for 3-(2-chloroethyl)-1-(2-ethoxyethylsulfonyl)piperidine?
The canonical SMILES for 3-(2-chloroethyl)-1-(2-ethoxyethylsulfonyl)piperidine is CCOCCS(=O)(=O)N1CCCC(CCCl)C1.
What is the InChIKey of 3-(2-chloroethyl)-1-(2-ethoxyethylsulfonyl)piperidine?
The InChIKey is HILDBZZKUSYYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClNO3S/c1-2-16-8-9-17(14,15)13-7-3-4-11(10-13)5-6-12/h11H,2-10H2,1H3.
What are the key properties of 3-(2-chloroethyl)-1-(2-ethoxyethylsulfonyl)piperidine?
3-(2-chloroethyl)-1-(2-ethoxyethylsulfonyl)piperidine has a molecular weight of 283.82 g/mol, XLogP of 1.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-1-(2-ethoxyethylsulfonyl)piperidine is sourced from PubChem (CID 63400632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).