4-[2-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide

C11H20ClNO4S2 — CID 63396650

IUPAC4-[2-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide
SMILESO=S1(=O)CCC(S(=O)(=O)N2CCCCC2CCl)CC1
InChIInChI=1S/C11H20ClNO4S2/c12-9-10-3-1-2-6-13(10)19(16,17)11-4-7-18(14,15)8-5-11/h10-11H,1-9H2
InChIKeyXKXVONPIKKXKIH-UHFFFAOYSA-N
MW329.87 g/mol
LogP0.99
Rot. Bonds3

About 4-[2-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide

4-[2-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide (PubChem CID 63396650) has the molecular formula C11H20ClNO4S2 and a molecular weight of 329.87 g/mol. Its IUPAC name is 4-[2-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide.

Molecular Properties

Compound Name4-[2-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide
PubChem CID63396650
Molecular FormulaC11H20ClNO4S2
Molecular Weight329.87 g/mol
Exact Mass329.05
IUPAC Name4-[2-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide
SMILESO=S1(=O)CCC(S(=O)(=O)N2CCCCC2CCl)CC1
InChIInChI=1S/C11H20ClNO4S2/c12-9-10-3-1-2-6-13(10)19(16,17)11-4-7-18(14,15)8-5-11/h10-11H,1-9H2
InChIKeyXKXVONPIKKXKIH-UHFFFAOYSA-N
XLogP0.99
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.87
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[2-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide?
The IUPAC name of 4-[2-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide (CID 63396650) is 4-[2-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide.
What is the SMILES notation for 4-[2-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide?
The canonical SMILES for 4-[2-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide is O=S1(=O)CCC(S(=O)(=O)N2CCCCC2CCl)CC1.
What is the InChIKey of 4-[2-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide?
The InChIKey is XKXVONPIKKXKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO4S2/c12-9-10-3-1-2-6-13(10)19(16,17)11-4-7-18(14,15)8-5-11/h10-11H,1-9H2.
What are the key properties of 4-[2-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide?
4-[2-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide has a molecular weight of 329.87 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide is sourced from PubChem (CID 63396650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).