3-(2,4,5-trifluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

C13H15F3N2O2S — CID 119989367

IUPAC3-(2,4,5-trifluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESO=S(=O)(c1cc(F)c(F)cc1F)N1CCC2CCC(C1)N2
InChIInChI=1S/C13H15F3N2O2S/c14-10-5-12(16)13(6-11(10)15)21(19,20)18-4-3-8-1-2-9(7-18)17-8/h5-6,8-9,17H,1-4,7H2
InChIKeyXPANHHIFCZSPJM-UHFFFAOYSA-N
MW320.34 g/mol
LogP1.62
Rot. Bonds2

About 3-(2,4,5-trifluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

3-(2,4,5-trifluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 119989367) has the molecular formula C13H15F3N2O2S and a molecular weight of 320.34 g/mol. Its IUPAC name is 3-(2,4,5-trifluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-(2,4,5-trifluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID119989367
Molecular FormulaC13H15F3N2O2S
Molecular Weight320.34 g/mol
Exact Mass320.08
IUPAC Name3-(2,4,5-trifluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESO=S(=O)(c1cc(F)c(F)cc1F)N1CCC2CCC(C1)N2
InChIInChI=1S/C13H15F3N2O2S/c14-10-5-12(16)13(6-11(10)15)21(19,20)18-4-3-8-1-2-9(7-18)17-8/h5-6,8-9,17H,1-4,7H2
InChIKeyXPANHHIFCZSPJM-UHFFFAOYSA-N
XLogP1.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-difluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 115314201
3-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989580
3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711765
3-(2-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711799
3-(2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989146
3-(4-fluoro-3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711818
3-[3-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120711750
3-(2,4,6-trichlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 115314141
3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989478
3-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989439
3-(1H-pyrrol-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314182
3-(2-bromo-3-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711793

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,5-trifluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-(2,4,5-trifluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 119989367) is 3-(2,4,5-trifluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-(2,4,5-trifluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-(2,4,5-trifluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is O=S(=O)(c1cc(F)c(F)cc1F)N1CCC2CCC(C1)N2.
What is the InChIKey of 3-(2,4,5-trifluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is XPANHHIFCZSPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2S/c14-10-5-12(16)13(6-11(10)15)21(19,20)18-4-3-8-1-2-9(7-18)17-8/h5-6,8-9,17H,1-4,7H2.
What are the key properties of 3-(2,4,5-trifluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
3-(2,4,5-trifluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 320.34 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,5-trifluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 119989367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).