4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-fluorobenzenesulfonamide

C13H18FN3O2S — CID 115314626

IUPAC4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-fluorobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2CCC3CCC(C2)N3)c(F)c1
InChIInChI=1S/C13H18FN3O2S/c14-12-7-11(20(15,18)19)3-4-13(12)17-6-5-9-1-2-10(8-17)16-9/h3-4,7,9-10,16H,1-2,5-6,8H2,(H2,15,18,19)
InChIKeyKACMAHDLNBBDGS-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.80
Rot. Bonds2

About 4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-fluorobenzenesulfonamide

4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-fluorobenzenesulfonamide (PubChem CID 115314626) has the molecular formula C13H18FN3O2S and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-fluorobenzenesulfonamide
PubChem CID115314626
Molecular FormulaC13H18FN3O2S
Molecular Weight299.37 g/mol
Exact Mass299.11
IUPAC Name4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-fluorobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2CCC3CCC(C2)N3)c(F)c1
InChIInChI=1S/C13H18FN3O2S/c14-12-7-11(20(15,18)19)3-4-13(12)17-6-5-9-1-2-10(8-17)16-9/h3-4,7,9-10,16H,1-2,5-6,8H2,(H2,15,18,19)
InChIKeyKACMAHDLNBBDGS-UHFFFAOYSA-N
XLogP0.80
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 112627808
6-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pyridine-3-sulfonamide
CID 115314754
3-fluoro-4-[2-(hydroxymethyl)morpholin-4-yl]benzenesulfonamide
CID 81219360
3-fluoro-4-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenesulfonamide
CID 82685589
2-[4-(2-fluoro-4-sulfamoylphenyl)morpholin-2-yl]acetic acid
CID 66433060
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-fluorobenzonitrile
CID 113284896
3-(4-chloro-2-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314766
1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide
CID 87457594
(3S)-1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carbothioamide
CID 87457593
3-[3-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120711750
3-fluoro-4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 115317009
4-amino-3-(3-hydroxypyrrolidin-1-yl)benzenesulfonamide
CID 82898726

Frequently Asked Questions

What is the IUPAC name of 4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-fluorobenzenesulfonamide?
The IUPAC name of 4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-fluorobenzenesulfonamide (CID 115314626) is 4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-fluorobenzenesulfonamide is NS(=O)(=O)c1ccc(N2CCC3CCC(C2)N3)c(F)c1.
What is the InChIKey of 4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-fluorobenzenesulfonamide?
The InChIKey is KACMAHDLNBBDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2S/c14-12-7-11(20(15,18)19)3-4-13(12)17-6-5-9-1-2-10(8-17)16-9/h3-4,7,9-10,16H,1-2,5-6,8H2,(H2,15,18,19).
What are the key properties of 4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-fluorobenzenesulfonamide?
4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-fluorobenzenesulfonamide has a molecular weight of 299.37 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-fluorobenzenesulfonamide is sourced from PubChem (CID 115314626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).