3-(3-bromo-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

C14H19BrN2O2S — CID 120711797

IUPAC3-(3-bromo-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCc1cc(Br)cc(S(=O)(=O)N2CCC3CCC(C2)N3)c1
InChIInChI=1S/C14H19BrN2O2S/c1-10-6-11(15)8-14(7-10)20(18,19)17-5-4-12-2-3-13(9-17)16-12/h6-8,12-13,16H,2-5,9H2,1H3
InChIKeyFZULDKWHCUBSCL-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.27
Rot. Bonds2

About 3-(3-bromo-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

3-(3-bromo-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 120711797) has the molecular formula C14H19BrN2O2S and a molecular weight of 359.29 g/mol. Its IUPAC name is 3-(3-bromo-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-(3-bromo-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID120711797
Molecular FormulaC14H19BrN2O2S
Molecular Weight359.29 g/mol
Exact Mass358.04
IUPAC Name3-(3-bromo-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCc1cc(Br)cc(S(=O)(=O)N2CCC3CCC(C2)N3)c1
InChIInChI=1S/C14H19BrN2O2S/c1-10-6-11(15)8-14(7-10)20(18,19)17-5-4-12-2-3-13(9-17)16-12/h6-8,12-13,16H,2-5,9H2,1H3
InChIKeyFZULDKWHCUBSCL-UHFFFAOYSA-N
XLogP2.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-5-methylphenyl)sulfonyl-N-methylpiperidin-4-amine
CID 120710109
3-(3,5-dimethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989667
3-(3-methyl-4-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989583
3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989478
3-(1H-pyrrol-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314182
3-naphthalen-2-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989319
5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-1,3-dimethylpyrazolo[5,4-b]pyridine;hydrochloride
CID 119989639
N-[5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methylphenyl]acetamide
CID 119989372
1-(3-bromo-5-methylphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725861
3-(2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989146
3-(4-fluoro-3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711818
3-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711784

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-(3-bromo-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 120711797) is 3-(3-bromo-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-(3-bromo-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-(3-bromo-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is Cc1cc(Br)cc(S(=O)(=O)N2CCC3CCC(C2)N3)c1.
What is the InChIKey of 3-(3-bromo-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is FZULDKWHCUBSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2S/c1-10-6-11(15)8-14(7-10)20(18,19)17-5-4-12-2-3-13(9-17)16-12/h6-8,12-13,16H,2-5,9H2,1H3.
What are the key properties of 3-(3-bromo-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
3-(3-bromo-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 359.29 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 120711797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).