3-(2,4,6-trichlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

C13H15Cl3N2O2S — CID 115314141

IUPAC3-(2,4,6-trichlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESO=S(=O)(c1c(Cl)cc(Cl)cc1Cl)N1CCC2CCC(C1)N2
InChIInChI=1S/C13H15Cl3N2O2S/c14-8-5-11(15)13(12(16)6-8)21(19,20)18-4-3-9-1-2-10(7-18)17-9/h5-6,9-10,17H,1-4,7H2
InChIKeyMFFNJOREALGZHG-UHFFFAOYSA-N
MW369.70 g/mol
LogP3.16
Rot. Bonds2

About 3-(2,4,6-trichlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

3-(2,4,6-trichlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 115314141) has the molecular formula C13H15Cl3N2O2S and a molecular weight of 369.70 g/mol. Its IUPAC name is 3-(2,4,6-trichlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-(2,4,6-trichlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID115314141
Molecular FormulaC13H15Cl3N2O2S
Molecular Weight369.70 g/mol
Exact Mass367.99
IUPAC Name3-(2,4,6-trichlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESO=S(=O)(c1c(Cl)cc(Cl)cc1Cl)N1CCC2CCC(C1)N2
InChIInChI=1S/C13H15Cl3N2O2S/c14-8-5-11(15)13(12(16)6-8)21(19,20)18-4-3-9-1-2-10(7-18)17-9/h5-6,9-10,17H,1-4,7H2
InChIKeyMFFNJOREALGZHG-UHFFFAOYSA-N
XLogP3.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.70
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-3-amine
CID 115301799
[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-4-yl]methanol
CID 60957920
3-[2-chloro-6-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989232
5-(2,4,6-trichlorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211046
3-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711784
3-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989439
3-(2-bromo-3-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711793
3-(2,4,5-trifluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989367
3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711765
4-pyrrolidin-2-yl-1-(2,4,6-trichlorophenyl)sulfonylpiperidine;hydrochloride
CID 120714269
1-(2-amino-4,6-dichlorophenyl)sulfonylpyrrolidin-3-ol
CID 62918182
3-(1H-pyrrol-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314182

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,6-trichlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-(2,4,6-trichlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 115314141) is 3-(2,4,6-trichlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-(2,4,6-trichlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-(2,4,6-trichlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is O=S(=O)(c1c(Cl)cc(Cl)cc1Cl)N1CCC2CCC(C1)N2.
What is the InChIKey of 3-(2,4,6-trichlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is MFFNJOREALGZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl3N2O2S/c14-8-5-11(15)13(12(16)6-8)21(19,20)18-4-3-9-1-2-10(7-18)17-9/h5-6,9-10,17H,1-4,7H2.
What are the key properties of 3-(2,4,6-trichlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
3-(2,4,6-trichlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 369.70 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,6-trichlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 115314141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).