2-(chloromethylsulfonyl)-2-azabicyclo[2.2.1]heptane

C7H12ClNO2S — CID 63664766

IUPAC2-(chloromethylsulfonyl)-2-azabicyclo[2.2.1]heptane
SMILESO=S(=O)(CCl)N1CC2CCC1C2
InChIInChI=1S/C7H12ClNO2S/c8-5-12(10,11)9-4-6-1-2-7(9)3-6/h6-7H,1-5H2
InChIKeyJBABVBHJLYZLLC-UHFFFAOYSA-N
MW209.70 g/mol
LogP1.00
Rot. Bonds2

About 2-(chloromethylsulfonyl)-2-azabicyclo[2.2.1]heptane

2-(chloromethylsulfonyl)-2-azabicyclo[2.2.1]heptane (PubChem CID 63664766) has the molecular formula C7H12ClNO2S and a molecular weight of 209.70 g/mol. Its IUPAC name is 2-(chloromethylsulfonyl)-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(chloromethylsulfonyl)-2-azabicyclo[2.2.1]heptane
PubChem CID63664766
Molecular FormulaC7H12ClNO2S
Molecular Weight209.70 g/mol
Exact Mass209.03
IUPAC Name2-(chloromethylsulfonyl)-2-azabicyclo[2.2.1]heptane
SMILESO=S(=O)(CCl)N1CC2CCC1C2
InChIInChI=1S/C7H12ClNO2S/c8-5-12(10,11)9-4-6-1-2-7(9)3-6/h6-7H,1-5H2
InChIKeyJBABVBHJLYZLLC-UHFFFAOYSA-N
XLogP1.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.70
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(chloromethylsulfonyl)-2-azabicyclo[2.2.1]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethylsulfonyl)-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-(chloromethylsulfonyl)-2-azabicyclo[2.2.1]heptane (CID 63664766) is 2-(chloromethylsulfonyl)-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(chloromethylsulfonyl)-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-(chloromethylsulfonyl)-2-azabicyclo[2.2.1]heptane is O=S(=O)(CCl)N1CC2CCC1C2.
What is the InChIKey of 2-(chloromethylsulfonyl)-2-azabicyclo[2.2.1]heptane?
The InChIKey is JBABVBHJLYZLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO2S/c8-5-12(10,11)9-4-6-1-2-7(9)3-6/h6-7H,1-5H2.
What are the key properties of 2-(chloromethylsulfonyl)-2-azabicyclo[2.2.1]heptane?
2-(chloromethylsulfonyl)-2-azabicyclo[2.2.1]heptane has a molecular weight of 209.70 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethylsulfonyl)-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 63664766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).