3-bromo-8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane

C13H20BrN3O2S — CID 80666960

IUPAC3-bromo-8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1C2CCC1CC(Br)C2
InChIInChI=1S/C13H20BrN3O2S/c1-8-13(9(2)16(3)15-8)20(18,19)17-11-4-5-12(17)7-10(14)6-11/h10-12H,4-7H2,1-3H3
InChIKeyDUDJEXCRARXPBB-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.12
Rot. Bonds2

About 3-bromo-8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane

3-bromo-8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane (PubChem CID 80666960) has the molecular formula C13H20BrN3O2S and a molecular weight of 362.29 g/mol. Its IUPAC name is 3-bromo-8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-bromo-8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane
PubChem CID80666960
Molecular FormulaC13H20BrN3O2S
Molecular Weight362.29 g/mol
Exact Mass361.05
IUPAC Name3-bromo-8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1C2CCC1CC(Br)C2
InChIInChI=1S/C13H20BrN3O2S/c1-8-13(9(2)16(3)15-8)20(18,19)17-11-4-5-12(17)7-10(14)6-11/h10-12H,4-7H2,1-3H3
InChIKeyDUDJEXCRARXPBB-UHFFFAOYSA-N
XLogP2.12
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.12
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-bromo-8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-bromo-8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane (CID 80666960) is 3-bromo-8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-bromo-8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-bromo-8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane is Cc1nn(C)c(C)c1S(=O)(=O)N1C2CCC1CC(Br)C2.
What is the InChIKey of 3-bromo-8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane?
The InChIKey is DUDJEXCRARXPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2S/c1-8-13(9(2)16(3)15-8)20(18,19)17-11-4-5-12(17)7-10(14)6-11/h10-12H,4-7H2,1-3H3.
What are the key properties of 3-bromo-8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane?
3-bromo-8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane has a molecular weight of 362.29 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 80666960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).