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

C13H16BrClN2O2S — CID 120711793

IUPAC3-(2-bromo-3-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESO=S(=O)(c1cccc(Cl)c1Br)N1CCC2CCC(C1)N2
InChIInChI=1S/C13H16BrClN2O2S/c14-13-11(15)2-1-3-12(13)20(18,19)17-7-6-9-4-5-10(8-17)16-9/h1-3,9-10,16H,4-8H2
InChIKeyLOABQQOSXPSMQV-UHFFFAOYSA-N
MW379.71 g/mol
LogP2.62
Rot. Bonds2

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

3-(2-bromo-3-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 120711793) has the molecular formula C13H16BrClN2O2S and a molecular weight of 379.71 g/mol. Its IUPAC name is 3-(2-bromo-3-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-(2-bromo-3-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID120711793
Molecular FormulaC13H16BrClN2O2S
Molecular Weight379.71 g/mol
Exact Mass377.98
IUPAC Name3-(2-bromo-3-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESO=S(=O)(c1cccc(Cl)c1Br)N1CCC2CCC(C1)N2
InChIInChI=1S/C13H16BrClN2O2S/c14-13-11(15)2-1-3-12(13)20(18,19)17-7-6-9-4-5-10(8-17)16-9/h1-3,9-10,16H,4-8H2
InChIKeyLOABQQOSXPSMQV-UHFFFAOYSA-N
XLogP2.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.71
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711765
[1-(2-bromo-3-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120708440
3-(2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989146
3-[2-chloro-6-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989232
3-(2-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711799
3-(2,4,6-trichlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 115314141
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-bromo-3-chlorobenzenesulfonamide
CID 120707749
methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989607
3-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989439
3-(2,4,5-trifluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989367
3-(2,4-difluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 115314201
3-(4-bromo-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989517

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-(2-bromo-3-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 120711793) is 3-(2-bromo-3-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-(2-bromo-3-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-(2-bromo-3-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is O=S(=O)(c1cccc(Cl)c1Br)N1CCC2CCC(C1)N2.
What is the InChIKey of 3-(2-bromo-3-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is LOABQQOSXPSMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O2S/c14-13-11(15)2-1-3-12(13)20(18,19)17-7-6-9-4-5-10(8-17)16-9/h1-3,9-10,16H,4-8H2.
What are the key properties of 3-(2-bromo-3-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
3-(2-bromo-3-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 379.71 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 120711793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).