6-(chloromethylsulfonyl)-6-azabicyclo[3.2.1]octan-3-amine

C8H15ClN2O2S — CID 165469060

IUPAC6-(chloromethylsulfonyl)-6-azabicyclo[3.2.1]octan-3-amine
SMILESNC1CC2CC(C1)N(S(=O)(=O)CCl)C2
InChIInChI=1S/C8H15ClN2O2S/c9-5-14(12,13)11-4-6-1-7(10)3-8(11)2-6/h6-8H,1-5,10H2
InChIKeyKCOUSSPIGHMXTP-UHFFFAOYSA-N
MW238.74 g/mol
LogP0.32
Rot. Bonds2

About 6-(chloromethylsulfonyl)-6-azabicyclo[3.2.1]octan-3-amine

6-(chloromethylsulfonyl)-6-azabicyclo[3.2.1]octan-3-amine (PubChem CID 165469060) has the molecular formula C8H15ClN2O2S and a molecular weight of 238.74 g/mol. Its IUPAC name is 6-(chloromethylsulfonyl)-6-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name6-(chloromethylsulfonyl)-6-azabicyclo[3.2.1]octan-3-amine
PubChem CID165469060
Molecular FormulaC8H15ClN2O2S
Molecular Weight238.74 g/mol
Exact Mass238.05
IUPAC Name6-(chloromethylsulfonyl)-6-azabicyclo[3.2.1]octan-3-amine
SMILESNC1CC2CC(C1)N(S(=O)(=O)CCl)C2
InChIInChI=1S/C8H15ClN2O2S/c9-5-14(12,13)11-4-6-1-7(10)3-8(11)2-6/h6-8H,1-5,10H2
InChIKeyKCOUSSPIGHMXTP-UHFFFAOYSA-N
XLogP0.32
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.74
LogP ≤ 50.32
H-Bond Donors ≤ 51
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 6-(chloromethylsulfonyl)-6-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of 6-(chloromethylsulfonyl)-6-azabicyclo[3.2.1]octan-3-amine (CID 165469060) is 6-(chloromethylsulfonyl)-6-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for 6-(chloromethylsulfonyl)-6-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for 6-(chloromethylsulfonyl)-6-azabicyclo[3.2.1]octan-3-amine is NC1CC2CC(C1)N(S(=O)(=O)CCl)C2.
What is the InChIKey of 6-(chloromethylsulfonyl)-6-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is KCOUSSPIGHMXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClN2O2S/c9-5-14(12,13)11-4-6-1-7(10)3-8(11)2-6/h6-8H,1-5,10H2.
What are the key properties of 6-(chloromethylsulfonyl)-6-azabicyclo[3.2.1]octan-3-amine?
6-(chloromethylsulfonyl)-6-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 238.74 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethylsulfonyl)-6-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 165469060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).