3-(4-bromophenyl)sulfonyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane

C14H19BrN2O2S — CID 3078278

IUPAC3-(4-bromophenyl)sulfonyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane
SMILESCN1CC2CC(C1)CN(S(=O)(=O)c1ccc(Br)cc1)C2
InChIInChI=1S/C14H19BrN2O2S/c1-16-7-11-6-12(8-16)10-17(9-11)20(18,19)14-4-2-13(15)3-5-14/h2-5,11-12H,6-10H2,1H3
InChIKeyYHOKPNCAYFIDLZ-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.02
Rot. Bonds2

About 3-(4-bromophenyl)sulfonyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane

3-(4-bromophenyl)sulfonyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 3078278) has the molecular formula C14H19BrN2O2S and a molecular weight of 359.29 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfonyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfonyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane
PubChem CID3078278
Molecular FormulaC14H19BrN2O2S
Molecular Weight359.29 g/mol
Exact Mass358.04
IUPAC Name3-(4-bromophenyl)sulfonyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane
SMILESCN1CC2CC(C1)CN(S(=O)(=O)c1ccc(Br)cc1)C2
InChIInChI=1S/C14H19BrN2O2S/c1-16-7-11-6-12(8-16)10-17(9-11)20(18,19)14-4-2-13(15)3-5-14/h2-5,11-12H,6-10H2,1H3
InChIKeyYHOKPNCAYFIDLZ-UHFFFAOYSA-N
XLogP2.02
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfonyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3-(4-bromophenyl)sulfonyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane (CID 3078278) is 3-(4-bromophenyl)sulfonyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-(4-bromophenyl)sulfonyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3-(4-bromophenyl)sulfonyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane is CN1CC2CC(C1)CN(S(=O)(=O)c1ccc(Br)cc1)C2.
What is the InChIKey of 3-(4-bromophenyl)sulfonyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is YHOKPNCAYFIDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2S/c1-16-7-11-6-12(8-16)10-17(9-11)20(18,19)14-4-2-13(15)3-5-14/h2-5,11-12H,6-10H2,1H3.
What are the key properties of 3-(4-bromophenyl)sulfonyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane?
3-(4-bromophenyl)sulfonyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 359.29 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfonyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 3078278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).