3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,6-dimethylbenzenesulfonamide

C15H23N3O2S — CID 43257654

IUPAC3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,6-dimethylbenzenesulfonamide
SMILESCc1ccc(N)c(C)c1S(=O)(=O)NC1CN2CCC1CC2
InChIInChI=1S/C15H23N3O2S/c1-10-3-4-13(16)11(2)15(10)21(19,20)17-14-9-18-7-5-12(14)6-8-18/h3-4,12,14,17H,5-9,16H2,1-2H3
InChIKeyDJPMERDSHUXTRY-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.26
Rot. Bonds3

About 3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,6-dimethylbenzenesulfonamide

3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,6-dimethylbenzenesulfonamide (PubChem CID 43257654) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,6-dimethylbenzenesulfonamide
PubChem CID43257654
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,6-dimethylbenzenesulfonamide
SMILESCc1ccc(N)c(C)c1S(=O)(=O)NC1CN2CCC1CC2
InChIInChI=1S/C15H23N3O2S/c1-10-3-4-13(16)11(2)15(10)21(19,20)17-14-9-18-7-5-12(14)6-8-18/h3-4,12,14,17H,5-9,16H2,1-2H3
InChIKeyDJPMERDSHUXTRY-UHFFFAOYSA-N
XLogP1.26
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylbenzenesulfonamide
CID 43101359
3-amino-N-cyclopropyl-2,6-dimethylbenzenesulfonamide
CID 43256969
3-amino-2,6-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80714898
3-amino-N-(2-ethylcyclohexyl)-2,6-dimethylbenzenesulfonamide
CID 61466577
5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chlorobenzenesulfonamide
CID 43102600
5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxybenzenesulfonamide
CID 43108428
3-amino-N-(3,3-dimethylcyclopentyl)-2,6-dimethylbenzenesulfonamide
CID 114542968
6-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)pyridine-3-sulfonamide
CID 62143661
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide
CID 16787826
3-amino-N-(3,5-dimethylphenyl)-2,6-dimethylbenzenesulfonamide
CID 43257720
3-amino-N-(cyclopropylmethyl)-2,6-dimethylbenzenesulfonamide
CID 43257138
1-(3-amino-2,6-dimethylphenyl)sulfonylpiperidin-4-ol
CID 43257227

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,6-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,6-dimethylbenzenesulfonamide (CID 43257654) is 3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,6-dimethylbenzenesulfonamide is Cc1ccc(N)c(C)c1S(=O)(=O)NC1CN2CCC1CC2.
What is the InChIKey of 3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,6-dimethylbenzenesulfonamide?
The InChIKey is DJPMERDSHUXTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-10-3-4-13(16)11(2)15(10)21(19,20)17-14-9-18-7-5-12(14)6-8-18/h3-4,12,14,17H,5-9,16H2,1-2H3.
What are the key properties of 3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,6-dimethylbenzenesulfonamide?
3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,6-dimethylbenzenesulfonamide has a molecular weight of 309.44 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 43257654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).