9-(4-fluoro-3,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

C15H22ClFN2O2S — CID 120719779

IUPAC9-(4-fluoro-3,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCc1cc(S(=O)(=O)N2C3CCNCC2CC3)cc(C)c1F.Cl
InChIInChI=1S/C15H21FN2O2S.ClH/c1-10-7-14(8-11(2)15(10)16)21(19,20)18-12-3-4-13(18)9-17-6-5-12;/h7-8,12-13,17H,3-6,9H2,1-2H3;1H
InChIKeyLSEKQRVGWFOUEK-UHFFFAOYSA-N
MW348.87 g/mol
LogP2.38
Rot. Bonds2

About 9-(4-fluoro-3,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

9-(4-fluoro-3,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 120719779) has the molecular formula C15H22ClFN2O2S and a molecular weight of 348.87 g/mol. Its IUPAC name is 9-(4-fluoro-3,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name9-(4-fluoro-3,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID120719779
Molecular FormulaC15H22ClFN2O2S
Molecular Weight348.87 g/mol
Exact Mass348.11
IUPAC Name9-(4-fluoro-3,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCc1cc(S(=O)(=O)N2C3CCNCC2CC3)cc(C)c1F.Cl
InChIInChI=1S/C15H21FN2O2S.ClH/c1-10-7-14(8-11(2)15(10)16)21(19,20)18-12-3-4-13(18)9-17-6-5-12;/h7-8,12-13,17H,3-6,9H2,1-2H3;1H
InChIKeyLSEKQRVGWFOUEK-UHFFFAOYSA-N
XLogP2.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(4-fluoro-3,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 9-(4-fluoro-3,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 120719779) is 9-(4-fluoro-3,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 9-(4-fluoro-3,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 9-(4-fluoro-3,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is Cc1cc(S(=O)(=O)N2C3CCNCC2CC3)cc(C)c1F.Cl.
What is the InChIKey of 9-(4-fluoro-3,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is LSEKQRVGWFOUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2S.ClH/c1-10-7-14(8-11(2)15(10)16)21(19,20)18-12-3-4-13(18)9-17-6-5-12;/h7-8,12-13,17H,3-6,9H2,1-2H3;1H.
What are the key properties of 9-(4-fluoro-3,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
9-(4-fluoro-3,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 348.87 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluoro-3,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 120719779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).