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

C13H19N3O2S — CID 43121602

IUPAC3-(1-azabicyclo[2.2.2]octan-3-ylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NC2CN3CCC2CC3)c1
InChIInChI=1S/C13H19N3O2S/c14-19(17,18)12-3-1-2-11(8-12)15-13-9-16-6-4-10(13)5-7-16/h1-3,8,10,13,15H,4-7,9H2,(H2,14,17,18)
InChIKeySYDWOIZIEODKTD-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.84
Rot. Bonds3

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

3-(1-azabicyclo[2.2.2]octan-3-ylamino)benzenesulfonamide (PubChem CID 43121602) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-3-ylamino)benzenesulfonamide.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-3-ylamino)benzenesulfonamide
PubChem CID43121602
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name3-(1-azabicyclo[2.2.2]octan-3-ylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NC2CN3CCC2CC3)c1
InChIInChI=1S/C13H19N3O2S/c14-19(17,18)12-3-1-2-11(8-12)15-13-9-16-6-4-10(13)5-7-16/h1-3,8,10,13,15H,4-7,9H2,(H2,14,17,18)
InChIKeySYDWOIZIEODKTD-UHFFFAOYSA-N
XLogP0.84
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-methylbenzenesulfonamide
CID 43744289
3-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]benzenesulfonamide
CID 43763469
N-[3-(1,2,4-triazol-4-yl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43692043
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-sulfamoylphenyl)sulfanylthiophene-2-carboxamide
CID 18181464
3-(oxolan-3-ylamino)benzenesulfonamide
CID 63331778
3-methyl-N-(3-sulfamoylphenyl)piperidine-1-carboxamide
CID 47185999
(3S)-3-methyl-N-(3-sulfamoylphenyl)piperidine-1-carboxamide
CID 38150508
N-(3-chlorophenyl)-1-azabicyclo[3.2.1]octan-4-amine
CID 105363660
[4-(1-azabicyclo[2.2.2]octan-3-ylamino)phenyl]urea
CID 43745037
(2R)-1-[(3-sulfamoylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78923074
1-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzene-1,2-diamine
CID 114041152
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonylbenzenesulfonamide
CID 94340343

Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-ylamino)benzenesulfonamide?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-ylamino)benzenesulfonamide (CID 43121602) is 3-(1-azabicyclo[2.2.2]octan-3-ylamino)benzenesulfonamide.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-3-ylamino)benzenesulfonamide?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-3-ylamino)benzenesulfonamide is NS(=O)(=O)c1cccc(NC2CN3CCC2CC3)c1.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-3-ylamino)benzenesulfonamide?
The InChIKey is SYDWOIZIEODKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c14-19(17,18)12-3-1-2-11(8-12)15-13-9-16-6-4-10(13)5-7-16/h1-3,8,10,13,15H,4-7,9H2,(H2,14,17,18).
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-3-ylamino)benzenesulfonamide?
3-(1-azabicyclo[2.2.2]octan-3-ylamino)benzenesulfonamide has a molecular weight of 281.38 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.2]octan-3-ylamino)benzenesulfonamide is sourced from PubChem (CID 43121602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).