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

C12H18F2N4O2S — CID 120711828

IUPAC3-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESO=S(=O)(c1cnn(CC(F)F)c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C12H18F2N4O2S/c13-12(14)8-17-7-11(5-15-17)21(19,20)18-4-3-9-1-2-10(6-18)16-9/h5,7,9-10,12,16H,1-4,6,8H2
InChIKeyKKTDCTKGCQTDQY-UHFFFAOYSA-N
MW320.37 g/mol
LogP0.66
Rot. Bonds4

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

3-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 120711828) has the molecular formula C12H18F2N4O2S and a molecular weight of 320.37 g/mol. Its IUPAC name is 3-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID120711828
Molecular FormulaC12H18F2N4O2S
Molecular Weight320.37 g/mol
Exact Mass320.11
IUPAC Name3-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESO=S(=O)(c1cnn(CC(F)F)c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C12H18F2N4O2S/c13-12(14)8-17-7-11(5-15-17)21(19,20)18-4-3-9-1-2-10(6-18)16-9/h5,7,9-10,12,16H,1-4,6,8H2
InChIKeyKKTDCTKGCQTDQY-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 3-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 120711828) is 3-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane is O=S(=O)(c1cnn(CC(F)F)c1)N1CCC2CCC(C1)N2.
What is the InChIKey of 3-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is KKTDCTKGCQTDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4O2S/c13-12(14)8-17-7-11(5-15-17)21(19,20)18-4-3-9-1-2-10(6-18)16-9/h5,7,9-10,12,16H,1-4,6,8H2.
What are the key properties of 3-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
3-[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 3-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 120711828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).