3-chloro-8-(1-methylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane

C11H16ClN3O2S — CID 63763851

IUPAC3-chloro-8-(1-methylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane
SMILESCn1cc(S(=O)(=O)N2C3CCC2CC(Cl)C3)cn1
InChIInChI=1S/C11H16ClN3O2S/c1-14-7-11(6-13-14)18(16,17)15-9-2-3-10(15)5-8(12)4-9/h6-10H,2-5H2,1H3
InChIKeyWPUPNXZXXQXPCM-UHFFFAOYSA-N
MW289.79 g/mol
LogP1.34
Rot. Bonds2

About 3-chloro-8-(1-methylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane

3-chloro-8-(1-methylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane (PubChem CID 63763851) has the molecular formula C11H16ClN3O2S and a molecular weight of 289.79 g/mol. Its IUPAC name is 3-chloro-8-(1-methylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-chloro-8-(1-methylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane
PubChem CID63763851
Molecular FormulaC11H16ClN3O2S
Molecular Weight289.79 g/mol
Exact Mass289.07
IUPAC Name3-chloro-8-(1-methylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane
SMILESCn1cc(S(=O)(=O)N2C3CCC2CC(Cl)C3)cn1
InChIInChI=1S/C11H16ClN3O2S/c1-14-7-11(6-13-14)18(16,17)15-9-2-3-10(15)5-8(12)4-9/h6-10H,2-5H2,1H3
InChIKeyWPUPNXZXXQXPCM-UHFFFAOYSA-N
XLogP1.34
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.79
LogP ≤ 51.34
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 3-chloro-8-(1-methylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-chloro-8-(1-methylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane (CID 63763851) is 3-chloro-8-(1-methylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-chloro-8-(1-methylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-chloro-8-(1-methylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane is Cn1cc(S(=O)(=O)N2C3CCC2CC(Cl)C3)cn1.
What is the InChIKey of 3-chloro-8-(1-methylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane?
The InChIKey is WPUPNXZXXQXPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2S/c1-14-7-11(6-13-14)18(16,17)15-9-2-3-10(15)5-8(12)4-9/h6-10H,2-5H2,1H3.
What are the key properties of 3-chloro-8-(1-methylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane?
3-chloro-8-(1-methylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane has a molecular weight of 289.79 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-(1-methylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 63763851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).