1-(3-chloropropylsulfonyl)-4-(2-ethoxyethoxy)piperidine

C12H24ClNO4S — CID 54877243

IUPAC1-(3-chloropropylsulfonyl)-4-(2-ethoxyethoxy)piperidine
SMILESCCOCCOC1CCN(S(=O)(=O)CCCCl)CC1
InChIInChI=1S/C12H24ClNO4S/c1-2-17-9-10-18-12-4-7-14(8-5-12)19(15,16)11-3-6-13/h12H,2-11H2,1H3
InChIKeyCJQXZMAJJMHJGB-UHFFFAOYSA-N
MW313.85 g/mol
LogP1.46
Rot. Bonds9

About 1-(3-chloropropylsulfonyl)-4-(2-ethoxyethoxy)piperidine

1-(3-chloropropylsulfonyl)-4-(2-ethoxyethoxy)piperidine (PubChem CID 54877243) has the molecular formula C12H24ClNO4S and a molecular weight of 313.85 g/mol. Its IUPAC name is 1-(3-chloropropylsulfonyl)-4-(2-ethoxyethoxy)piperidine.

Molecular Properties

Compound Name1-(3-chloropropylsulfonyl)-4-(2-ethoxyethoxy)piperidine
PubChem CID54877243
Molecular FormulaC12H24ClNO4S
Molecular Weight313.85 g/mol
Exact Mass313.11
IUPAC Name1-(3-chloropropylsulfonyl)-4-(2-ethoxyethoxy)piperidine
SMILESCCOCCOC1CCN(S(=O)(=O)CCCCl)CC1
InChIInChI=1S/C12H24ClNO4S/c1-2-17-9-10-18-12-4-7-14(8-5-12)19(15,16)11-3-6-13/h12H,2-11H2,1H3
InChIKeyCJQXZMAJJMHJGB-UHFFFAOYSA-N
XLogP1.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(3-chloropropylsulfonyl)-4-(2-ethoxyethoxy)piperidine?
The IUPAC name of 1-(3-chloropropylsulfonyl)-4-(2-ethoxyethoxy)piperidine (CID 54877243) is 1-(3-chloropropylsulfonyl)-4-(2-ethoxyethoxy)piperidine.
What is the SMILES notation for 1-(3-chloropropylsulfonyl)-4-(2-ethoxyethoxy)piperidine?
The canonical SMILES for 1-(3-chloropropylsulfonyl)-4-(2-ethoxyethoxy)piperidine is CCOCCOC1CCN(S(=O)(=O)CCCCl)CC1.
What is the InChIKey of 1-(3-chloropropylsulfonyl)-4-(2-ethoxyethoxy)piperidine?
The InChIKey is CJQXZMAJJMHJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClNO4S/c1-2-17-9-10-18-12-4-7-14(8-5-12)19(15,16)11-3-6-13/h12H,2-11H2,1H3.
What are the key properties of 1-(3-chloropropylsulfonyl)-4-(2-ethoxyethoxy)piperidine?
1-(3-chloropropylsulfonyl)-4-(2-ethoxyethoxy)piperidine has a molecular weight of 313.85 g/mol, XLogP of 1.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropylsulfonyl)-4-(2-ethoxyethoxy)piperidine is sourced from PubChem (CID 54877243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).