1-(3-chloropropylsulfonyl)-4-methoxypiperidine

C9H18ClNO3S — CID 43653849

IUPAC1-(3-chloropropylsulfonyl)-4-methoxypiperidine
SMILESCOC1CCN(S(=O)(=O)CCCCl)CC1
InChIInChI=1S/C9H18ClNO3S/c1-14-9-3-6-11(7-4-9)15(12,13)8-2-5-10/h9H,2-8H2,1H3
InChIKeyIPDGXDGWMXXLMJ-UHFFFAOYSA-N
MW255.77 g/mol
LogP1.06
Rot. Bonds5

About 1-(3-chloropropylsulfonyl)-4-methoxypiperidine

1-(3-chloropropylsulfonyl)-4-methoxypiperidine (PubChem CID 43653849) has the molecular formula C9H18ClNO3S and a molecular weight of 255.77 g/mol. Its IUPAC name is 1-(3-chloropropylsulfonyl)-4-methoxypiperidine.

Molecular Properties

Compound Name1-(3-chloropropylsulfonyl)-4-methoxypiperidine
PubChem CID43653849
Molecular FormulaC9H18ClNO3S
Molecular Weight255.77 g/mol
Exact Mass255.07
IUPAC Name1-(3-chloropropylsulfonyl)-4-methoxypiperidine
SMILESCOC1CCN(S(=O)(=O)CCCCl)CC1
InChIInChI=1S/C9H18ClNO3S/c1-14-9-3-6-11(7-4-9)15(12,13)8-2-5-10/h9H,2-8H2,1H3
InChIKeyIPDGXDGWMXXLMJ-UHFFFAOYSA-N
XLogP1.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 51.06
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 1-(3-chloropropylsulfonyl)-4-methoxypiperidine?
The IUPAC name of 1-(3-chloropropylsulfonyl)-4-methoxypiperidine (CID 43653849) is 1-(3-chloropropylsulfonyl)-4-methoxypiperidine.
What is the SMILES notation for 1-(3-chloropropylsulfonyl)-4-methoxypiperidine?
The canonical SMILES for 1-(3-chloropropylsulfonyl)-4-methoxypiperidine is COC1CCN(S(=O)(=O)CCCCl)CC1.
What is the InChIKey of 1-(3-chloropropylsulfonyl)-4-methoxypiperidine?
The InChIKey is IPDGXDGWMXXLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO3S/c1-14-9-3-6-11(7-4-9)15(12,13)8-2-5-10/h9H,2-8H2,1H3.
What are the key properties of 1-(3-chloropropylsulfonyl)-4-methoxypiperidine?
1-(3-chloropropylsulfonyl)-4-methoxypiperidine has a molecular weight of 255.77 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropylsulfonyl)-4-methoxypiperidine is sourced from PubChem (CID 43653849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).