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

C13H16F2N2O2S — CID 115314201

IUPAC3-(2,4-difluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESO=S(=O)(c1ccc(F)cc1F)N1CCC2CCC(C1)N2
InChIInChI=1S/C13H16F2N2O2S/c14-9-1-4-13(12(15)7-9)20(18,19)17-6-5-10-2-3-11(8-17)16-10/h1,4,7,10-11,16H,2-3,5-6,8H2
InChIKeySZORTPUKKBDSFQ-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.48
Rot. Bonds2

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

3-(2,4-difluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 115314201) has the molecular formula C13H16F2N2O2S and a molecular weight of 302.35 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID115314201
Molecular FormulaC13H16F2N2O2S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name3-(2,4-difluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESO=S(=O)(c1ccc(F)cc1F)N1CCC2CCC(C1)N2
InChIInChI=1S/C13H16F2N2O2S/c14-9-1-4-13(12(15)7-9)20(18,19)17-6-5-10-2-3-11(8-17)16-10/h1,4,7,10-11,16H,2-3,5-6,8H2
InChIKeySZORTPUKKBDSFQ-UHFFFAOYSA-N
XLogP1.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,4,5-trifluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989367
3-(chloromethyl)-1-(2,4-difluorophenyl)sulfonylpyrrolidine
CID 63400627
3-[2-fluoro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989580
1-(2,4-difluorophenyl)sulfonyl-3-fluoropiperidine
CID 142458057
2-[1-(2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115744856
3-(cyclopropylmethoxy)-1-(2,4-difluorophenyl)sulfonylpyrrolidine
CID 121197755
1-(2,4-difluorophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119979918
1-(2,4-difluorophenyl)sulfonyl-N'-hydroxypiperidine-4-carboximidamide
CID 77038290
3-(2-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711765
(3S,5S)-1-(2,4-difluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 2409021
1-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 63248386
3-(2-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711799

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-(2,4-difluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 115314201) is 3-(2,4-difluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-(2,4-difluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-(2,4-difluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is O=S(=O)(c1ccc(F)cc1F)N1CCC2CCC(C1)N2.
What is the InChIKey of 3-(2,4-difluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is SZORTPUKKBDSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2S/c14-9-1-4-13(12(15)7-9)20(18,19)17-6-5-10-2-3-11(8-17)16-10/h1,4,7,10-11,16H,2-3,5-6,8H2.
What are the key properties of 3-(2,4-difluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
3-(2,4-difluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 302.35 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 115314201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).