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

C14H21N3O2S — CID 43101359

IUPAC5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylbenzenesulfonamide
SMILESCc1ccc(N)cc1S(=O)(=O)NC1CN2CCC1CC2
InChIInChI=1S/C14H21N3O2S/c1-10-2-3-12(15)8-14(10)20(18,19)16-13-9-17-6-4-11(13)5-7-17/h2-3,8,11,13,16H,4-7,9,15H2,1H3
InChIKeyIXCCTODHVBDTPO-UHFFFAOYSA-N
MW295.41 g/mol
LogP0.95
Rot. Bonds3

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

5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylbenzenesulfonamide (PubChem CID 43101359) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylbenzenesulfonamide
PubChem CID43101359
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylbenzenesulfonamide
SMILESCc1ccc(N)cc1S(=O)(=O)NC1CN2CCC1CC2
InChIInChI=1S/C14H21N3O2S/c1-10-2-3-12(15)8-14(10)20(18,19)16-13-9-17-6-4-11(13)5-7-17/h2-3,8,11,13,16H,4-7,9,15H2,1H3
InChIKeyIXCCTODHVBDTPO-UHFFFAOYSA-N
XLogP0.95
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 50.95
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-chlorobenzenesulfonamide
CID 43102600
5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxybenzenesulfonamide
CID 43108428
3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,6-dimethylbenzenesulfonamide
CID 43257654
5-amino-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 80715264
5-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylbenzenesulfonamide
CID 107213448
5-amino-N-(3,5-dimethylcyclohexyl)-2-methylbenzenesulfonamide
CID 64732456
5-amino-2-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 80717243
6-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)pyridine-3-sulfonamide
CID 62143661
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,5-dichloro-4-methoxybenzenesulfonamide
CID 91948739
5-amino-N-(4-aminophenyl)-2-methylbenzenesulfonamide
CID 57346246
3-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-methylbenzenesulfonamide
CID 43744289
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide
CID 16787826

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylbenzenesulfonamide (CID 43101359) is 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylbenzenesulfonamide is Cc1ccc(N)cc1S(=O)(=O)NC1CN2CCC1CC2.
What is the InChIKey of 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylbenzenesulfonamide?
The InChIKey is IXCCTODHVBDTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-10-2-3-12(15)8-14(10)20(18,19)16-13-9-17-6-4-11(13)5-7-17/h2-3,8,11,13,16H,4-7,9,15H2,1H3.
What are the key properties of 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylbenzenesulfonamide?
5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylbenzenesulfonamide has a molecular weight of 295.41 g/mol, XLogP of 0.95, 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-methylbenzenesulfonamide is sourced from PubChem (CID 43101359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).