3-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]benzenesulfonamide

C15H23N3O2S — CID 43763469

IUPAC3-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]benzenesulfonamide
SMILESCC(NC1CN2CCC1CC2)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C15H23N3O2S/c1-11(13-3-2-4-14(9-13)21(16,19)20)17-15-10-18-7-5-12(15)6-8-18/h2-4,9,11-12,15,17H,5-8,10H2,1H3,(H2,16,19,20)
InChIKeyRJGXUAIFRCPWLI-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.08
Rot. Bonds4

About 3-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]benzenesulfonamide

3-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]benzenesulfonamide (PubChem CID 43763469) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 3-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]benzenesulfonamide
PubChem CID43763469
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name3-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]benzenesulfonamide
SMILESCC(NC1CN2CCC1CC2)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C15H23N3O2S/c1-11(13-3-2-4-14(9-13)21(16,19)20)17-15-10-18-7-5-12(15)6-8-18/h2-4,9,11-12,15,17H,5-8,10H2,1H3,(H2,16,19,20)
InChIKeyRJGXUAIFRCPWLI-UHFFFAOYSA-N
XLogP1.08
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[(2,3-dimethylcyclopentyl)amino]ethyl]benzenesulfonamide
CID 64907782
3-(1-azabicyclo[2.2.2]octan-3-ylamino)benzenesulfonamide
CID 43121602
N-[1-(3-methoxyphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43195069
3-[1-[(1-methylpiperidin-4-yl)amino]ethyl]benzenesulfonamide
CID 43775785
3-[1-[(2-hydroxycyclohexyl)amino]ethyl]benzenesulfonamide
CID 62360873
3-[1-(cyclobutylamino)ethyl]benzenesulfonamide
CID 62414933
3-[1-(cyclopentylamino)ethyl]benzenesulfonamide
CID 43756468
N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43195070
N-[(1R)-1-(3-methylphenyl)ethyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 105364745
3-[1-(1-cyclopropylethylamino)ethyl]benzenesulfonamide
CID 43776526
5-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43201388
3-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-methylbenzenesulfonamide
CID 43744289

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]benzenesulfonamide?
The IUPAC name of 3-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]benzenesulfonamide (CID 43763469) is 3-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 3-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]benzenesulfonamide is CC(NC1CN2CCC1CC2)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]benzenesulfonamide?
The InChIKey is RJGXUAIFRCPWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-11(13-3-2-4-14(9-13)21(16,19)20)17-15-10-18-7-5-12(15)6-8-18/h2-4,9,11-12,15,17H,5-8,10H2,1H3,(H2,16,19,20).
What are the key properties of 3-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]benzenesulfonamide?
3-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]benzenesulfonamide has a molecular weight of 309.44 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 43763469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).