9-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane

C14H16ClF3N2O2S — CID 120719149

IUPAC9-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESO=S(=O)(c1cc(Cl)cc(C(F)(F)F)c1)N1C2CCNCC1CC2
InChIInChI=1S/C14H16ClF3N2O2S/c15-10-5-9(14(16,17)18)6-13(7-10)23(21,22)20-11-1-2-12(20)8-19-4-3-11/h5-7,11-12,19H,1-4,8H2
InChIKeyQJKQYXNJWCORNE-UHFFFAOYSA-N
MW368.81 g/mol
LogP2.87
Rot. Bonds2

About 9-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane

9-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 120719149) has the molecular formula C14H16ClF3N2O2S and a molecular weight of 368.81 g/mol. Its IUPAC name is 9-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name9-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID120719149
Molecular FormulaC14H16ClF3N2O2S
Molecular Weight368.81 g/mol
Exact Mass368.06
IUPAC Name9-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESO=S(=O)(c1cc(Cl)cc(C(F)(F)F)c1)N1C2CCNCC1CC2
InChIInChI=1S/C14H16ClF3N2O2S/c15-10-5-9(14(16,17)18)6-13(7-10)23(21,22)20-11-1-2-12(20)8-19-4-3-11/h5-7,11-12,19H,1-4,8H2
InChIKeyQJKQYXNJWCORNE-UHFFFAOYSA-N
XLogP2.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.81
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 9-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 120719149) is 9-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 9-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 9-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane is O=S(=O)(c1cc(Cl)cc(C(F)(F)F)c1)N1C2CCNCC1CC2.
What is the InChIKey of 9-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is QJKQYXNJWCORNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N2O2S/c15-10-5-9(14(16,17)18)6-13(7-10)23(21,22)20-11-1-2-12(20)8-19-4-3-11/h5-7,11-12,19H,1-4,8H2.
What are the key properties of 9-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
9-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 368.81 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-chloro-5-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 120719149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).