9-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane

C12H18F2N4O2S — CID 120719748

IUPAC9-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESO=S(=O)(c1cnn(CC(F)F)c1)N1C2CCNCC1CC2
InChIInChI=1S/C12H18F2N4O2S/c13-12(14)8-17-7-11(6-16-17)21(19,20)18-9-1-2-10(18)5-15-4-3-9/h6-7,9-10,12,15H,1-5,8H2
InChIKeyDOGXXDHUNSHLNW-UHFFFAOYSA-N
MW320.37 g/mol
LogP0.66
Rot. Bonds4

About 9-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane

9-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 120719748) has the molecular formula C12H18F2N4O2S and a molecular weight of 320.37 g/mol. Its IUPAC name is 9-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name9-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID120719748
Molecular FormulaC12H18F2N4O2S
Molecular Weight320.37 g/mol
Exact Mass320.11
IUPAC Name9-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESO=S(=O)(c1cnn(CC(F)F)c1)N1C2CCNCC1CC2
InChIInChI=1S/C12H18F2N4O2S/c13-12(14)8-17-7-11(6-16-17)21(19,20)18-9-1-2-10(18)5-15-4-3-9/h6-7,9-10,12,15H,1-5,8H2
InChIKeyDOGXXDHUNSHLNW-UHFFFAOYSA-N
XLogP0.66
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 9-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 120719748) is 9-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 9-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 9-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane is O=S(=O)(c1cnn(CC(F)F)c1)N1C2CCNCC1CC2.
What is the InChIKey of 9-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is DOGXXDHUNSHLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4O2S/c13-12(14)8-17-7-11(6-16-17)21(19,20)18-9-1-2-10(18)5-15-4-3-9/h6-7,9-10,12,15H,1-5,8H2.
What are the key properties of 9-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
9-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 320.37 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 120719748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).