3-(4-fluoro-3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

C14H19FN2O3S — CID 120711818

IUPAC3-(4-fluoro-3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCOc1cc(S(=O)(=O)N2CCC3CCC(C2)N3)ccc1F
InChIInChI=1S/C14H19FN2O3S/c1-20-14-8-12(4-5-13(14)15)21(18,19)17-7-6-10-2-3-11(9-17)16-10/h4-5,8,10-11,16H,2-3,6-7,9H2,1H3
InChIKeyPYAZIKMUPBIASV-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.35
Rot. Bonds3

About 3-(4-fluoro-3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

3-(4-fluoro-3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 120711818) has the molecular formula C14H19FN2O3S and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-(4-fluoro-3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-(4-fluoro-3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID120711818
Molecular FormulaC14H19FN2O3S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name3-(4-fluoro-3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCOc1cc(S(=O)(=O)N2CCC3CCC(C2)N3)ccc1F
InChIInChI=1S/C14H19FN2O3S/c1-20-14-8-12(4-5-13(14)15)21(18,19)17-7-6-10-2-3-11(9-17)16-10/h4-5,8,10-11,16H,2-3,6-7,9H2,1H3
InChIKeyPYAZIKMUPBIASV-UHFFFAOYSA-N
XLogP1.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methoxybenzamide;hydrochloride
CID 119989115
1-(4-fluoro-3-methoxyphenyl)sulfonylazepane
CID 8721927
1,4-bis[(4-fluoro-3-methoxyphenyl)sulfonyl]-1,4-diazepane
CID 22332516
3-[3-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120711750
3-(3,5-dimethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989667
3-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711784
3-naphthalen-2-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989319
methyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989263
3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989478
(3S)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993531
3-(2,4,5-trifluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989367
1-(4-fluoro-3-methoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120708137

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-(4-fluoro-3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 120711818) is 3-(4-fluoro-3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-(4-fluoro-3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-(4-fluoro-3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is COc1cc(S(=O)(=O)N2CCC3CCC(C2)N3)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is PYAZIKMUPBIASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3S/c1-20-14-8-12(4-5-13(14)15)21(18,19)17-7-6-10-2-3-11(9-17)16-10/h4-5,8,10-11,16H,2-3,6-7,9H2,1H3.
What are the key properties of 3-(4-fluoro-3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
3-(4-fluoro-3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 314.38 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 120711818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).