5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chlorobenzenesulfonamide

C13H18ClN3O2S — CID 43102600

IUPAC5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chlorobenzenesulfonamide
SMILESNc1ccc(Cl)c(S(=O)(=O)NC2CN3CCC2CC3)c1
InChIInChI=1S/C13H18ClN3O2S/c14-11-2-1-10(15)7-13(11)20(18,19)16-12-8-17-5-3-9(12)4-6-17/h1-2,7,9,12,16H,3-6,8,15H2
InChIKeyVNXVCGJJVIUIIL-UHFFFAOYSA-N
MW315.83 g/mol
LogP1.29
Rot. Bonds3

About 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chlorobenzenesulfonamide

5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chlorobenzenesulfonamide (PubChem CID 43102600) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chlorobenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chlorobenzenesulfonamide
PubChem CID43102600
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chlorobenzenesulfonamide
SMILESNc1ccc(Cl)c(S(=O)(=O)NC2CN3CCC2CC3)c1
InChIInChI=1S/C13H18ClN3O2S/c14-11-2-1-10(15)7-13(11)20(18,19)16-12-8-17-5-3-9(12)4-6-17/h1-2,7,9,12,16H,3-6,8,15H2
InChIKeyVNXVCGJJVIUIIL-UHFFFAOYSA-N
XLogP1.29
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 51.29
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
5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxybenzenesulfonamide
CID 43108428
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,5-dichloro-4-methoxybenzenesulfonamide
CID 91948739
5-amino-2-chloro-N-(2,3-dimethylcyclopentyl)benzenesulfonamide
CID 64909057
5-amino-2-chloro-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106250243
3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,6-dimethylbenzenesulfonamide
CID 43257654
5-amino-2-chloro-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 61110999
1-(5-amino-2-chlorophenyl)sulfonylpiperidin-4-amine
CID 164885281
5-amino-2-chloro-N-(cyclopropylmethyl)benzenesulfonamide
CID 29031468
5-amino-2-chloro-N-(2,3-dihydro-1H-inden-2-yl)benzenesulfonamide
CID 107843564
5-amino-2-chloro-N-(3,4-dimethylcyclohexyl)benzenesulfonamide
CID 64740102
6-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)pyridine-3-sulfonamide
CID 62143661

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chlorobenzenesulfonamide?
The IUPAC name of 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chlorobenzenesulfonamide (CID 43102600) is 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chlorobenzenesulfonamide.
What is the SMILES notation for 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chlorobenzenesulfonamide?
The canonical SMILES for 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chlorobenzenesulfonamide is Nc1ccc(Cl)c(S(=O)(=O)NC2CN3CCC2CC3)c1.
What is the InChIKey of 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chlorobenzenesulfonamide?
The InChIKey is VNXVCGJJVIUIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c14-11-2-1-10(15)7-13(11)20(18,19)16-12-8-17-5-3-9(12)4-6-17/h1-2,7,9,12,16H,3-6,8,15H2.
What are the key properties of 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chlorobenzenesulfonamide?
5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chlorobenzenesulfonamide has a molecular weight of 315.83 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chlorobenzenesulfonamide is sourced from PubChem (CID 43102600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).