9-(2-bromo-4-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

C13H17BrCl2N2O2S — CID 120719146

IUPAC9-(2-bromo-4-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.O=S(=O)(c1ccc(Cl)cc1Br)N1C2CCNCC1CC2
InChIInChI=1S/C13H16BrClN2O2S.ClH/c14-12-7-9(15)1-4-13(12)20(18,19)17-10-2-3-11(17)8-16-6-5-10;/h1,4,7,10-11,16H,2-3,5-6,8H2;1H
InChIKeyNYZPUZOOXUQOBJ-UHFFFAOYSA-N
MW416.17 g/mol
LogP3.04
Rot. Bonds2

About 9-(2-bromo-4-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

9-(2-bromo-4-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 120719146) has the molecular formula C13H17BrCl2N2O2S and a molecular weight of 416.17 g/mol. Its IUPAC name is 9-(2-bromo-4-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name9-(2-bromo-4-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID120719146
Molecular FormulaC13H17BrCl2N2O2S
Molecular Weight416.17 g/mol
Exact Mass413.96
IUPAC Name9-(2-bromo-4-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCl.O=S(=O)(c1ccc(Cl)cc1Br)N1C2CCNCC1CC2
InChIInChI=1S/C13H16BrClN2O2S.ClH/c14-12-7-9(15)1-4-13(12)20(18,19)17-10-2-3-11(17)8-16-6-5-10;/h1,4,7,10-11,16H,2-3,5-6,8H2;1H
InChIKeyNYZPUZOOXUQOBJ-UHFFFAOYSA-N
XLogP3.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.17
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-(2-bromo-4-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(4-bromo-2,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719665
9-(2-fluoro-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719538
9-(5-bromo-2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719113
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-(6-bromonaphthalen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719567
9-(3,5-dichloro-4-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719225
9-[2-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719194
9-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719441
9-(4-fluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719189
9-(4-phenylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719324
9-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719149

Frequently Asked Questions

What is the IUPAC name of 9-(2-bromo-4-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 9-(2-bromo-4-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 120719146) is 9-(2-bromo-4-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 9-(2-bromo-4-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 9-(2-bromo-4-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is Cl.O=S(=O)(c1ccc(Cl)cc1Br)N1C2CCNCC1CC2.
What is the InChIKey of 9-(2-bromo-4-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is NYZPUZOOXUQOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O2S.ClH/c14-12-7-9(15)1-4-13(12)20(18,19)17-10-2-3-11(17)8-16-6-5-10;/h1,4,7,10-11,16H,2-3,5-6,8H2;1H.
What are the key properties of 9-(2-bromo-4-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
9-(2-bromo-4-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 416.17 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-bromo-4-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 120719146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).