9-(4-bromo-2,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

C15H22BrClN2O2S — CID 120719665

IUPAC9-(4-bromo-2,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCc1cc(S(=O)(=O)N2C3CCNCC2CC3)c(C)cc1Br.Cl
InChIInChI=1S/C15H21BrN2O2S.ClH/c1-10-8-15(11(2)7-14(10)16)21(19,20)18-12-3-4-13(18)9-17-6-5-12;/h7-8,12-13,17H,3-6,9H2,1-2H3;1H
InChIKeyCBVZMHYBLXEBDC-UHFFFAOYSA-N
MW409.78 g/mol
LogP3.00
Rot. Bonds2

About 9-(4-bromo-2,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

9-(4-bromo-2,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 120719665) has the molecular formula C15H22BrClN2O2S and a molecular weight of 409.78 g/mol. Its IUPAC name is 9-(4-bromo-2,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name9-(4-bromo-2,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID120719665
Molecular FormulaC15H22BrClN2O2S
Molecular Weight409.78 g/mol
Exact Mass408.03
IUPAC Name9-(4-bromo-2,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCc1cc(S(=O)(=O)N2C3CCNCC2CC3)c(C)cc1Br.Cl
InChIInChI=1S/C15H21BrN2O2S.ClH/c1-10-8-15(11(2)7-14(10)16)21(19,20)18-12-3-4-13(18)9-17-6-5-12;/h7-8,12-13,17H,3-6,9H2,1-2H3;1H
InChIKeyCBVZMHYBLXEBDC-UHFFFAOYSA-N
XLogP3.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.78
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-(4-bromo-2,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride with MolForge

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Related Compounds

9-(5-bromo-2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719113
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-(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-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719391
9-(2-fluoro-5-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719538
9-(3,5-dichloro-4-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719225
9-(6-bromonaphthalen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719567
4-bromo-N,2,5-trimethyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119965599
9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719614
9-(1,2-dimethylimidazol-4-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719577

Frequently Asked Questions

What is the IUPAC name of 9-(4-bromo-2,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 9-(4-bromo-2,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 120719665) is 9-(4-bromo-2,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 9-(4-bromo-2,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 9-(4-bromo-2,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is Cc1cc(S(=O)(=O)N2C3CCNCC2CC3)c(C)cc1Br.Cl.
What is the InChIKey of 9-(4-bromo-2,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is CBVZMHYBLXEBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2S.ClH/c1-10-8-15(11(2)7-14(10)16)21(19,20)18-12-3-4-13(18)9-17-6-5-12;/h7-8,12-13,17H,3-6,9H2,1-2H3;1H.
What are the key properties of 9-(4-bromo-2,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
9-(4-bromo-2,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 409.78 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromo-2,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 120719665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).