9-(5-bromo-2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

C14H19BrN2O2S — CID 120719113

IUPAC9-(5-bromo-2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCc1ccc(Br)cc1S(=O)(=O)N1C2CCNCC1CC2
InChIInChI=1S/C14H19BrN2O2S/c1-10-2-3-11(15)8-14(10)20(18,19)17-12-4-5-13(17)9-16-7-6-12/h2-3,8,12-13,16H,4-7,9H2,1H3
InChIKeyZSWROPCSJZPZBJ-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.27
Rot. Bonds2

About 9-(5-bromo-2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

9-(5-bromo-2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 120719113) has the molecular formula C14H19BrN2O2S and a molecular weight of 359.29 g/mol. Its IUPAC name is 9-(5-bromo-2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name9-(5-bromo-2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID120719113
Molecular FormulaC14H19BrN2O2S
Molecular Weight359.29 g/mol
Exact Mass358.04
IUPAC Name9-(5-bromo-2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCc1ccc(Br)cc1S(=O)(=O)N1C2CCNCC1CC2
InChIInChI=1S/C14H19BrN2O2S/c1-10-2-3-11(15)8-14(10)20(18,19)17-12-4-5-13(17)9-16-7-6-12/h2-3,8,12-13,16H,4-7,9H2,1H3
InChIKeyZSWROPCSJZPZBJ-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

9-(4-bromo-2,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719665
9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719391
9-(6-bromonaphthalen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719567
9-(2-chloro-3-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719229
4-bromo-3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-N,N-dimethylaniline
CID 120719335
9-(2-fluoro-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719538
9-(2-bromo-4-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719146
9-(4-fluoro-3,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719779
9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719614
9-(3,5-dichloro-4-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719225
5-bromo-2-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120720902
9-(4-fluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719189

Frequently Asked Questions

What is the IUPAC name of 9-(5-bromo-2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 9-(5-bromo-2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 120719113) is 9-(5-bromo-2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 9-(5-bromo-2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 9-(5-bromo-2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is Cc1ccc(Br)cc1S(=O)(=O)N1C2CCNCC1CC2.
What is the InChIKey of 9-(5-bromo-2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is ZSWROPCSJZPZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2S/c1-10-2-3-11(15)8-14(10)20(18,19)17-12-4-5-13(17)9-16-7-6-12/h2-3,8,12-13,16H,4-7,9H2,1H3.
What are the key properties of 9-(5-bromo-2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
9-(5-bromo-2-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 9-(5-bromo-2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 120719113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).