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

C14H21N3O3S — CID 43108428

IUPAC5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(N)cc1S(=O)(=O)NC1CN2CCC1CC2
InChIInChI=1S/C14H21N3O3S/c1-20-13-3-2-11(15)8-14(13)21(18,19)16-12-9-17-6-4-10(12)5-7-17/h2-3,8,10,12,16H,4-7,9,15H2,1H3
InChIKeyWBNWVBOGVGHRQT-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.65
Rot. Bonds4

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

5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxybenzenesulfonamide (PubChem CID 43108428) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxybenzenesulfonamide
PubChem CID43108428
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(N)cc1S(=O)(=O)NC1CN2CCC1CC2
InChIInChI=1S/C14H21N3O3S/c1-20-13-3-2-11(15)8-14(13)21(18,19)16-12-9-17-6-4-10(12)5-7-17/h2-3,8,10,12,16H,4-7,9,15H2,1H3
InChIKeyWBNWVBOGVGHRQT-UHFFFAOYSA-N
XLogP0.65
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chlorobenzenesulfonamide
CID 43102600
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,5-dichloro-4-methoxybenzenesulfonamide
CID 91948739
(3R)-3-[(5-amino-2-methoxyphenyl)sulfonylamino]pyrrolidine-1-carboxylic acid
CID 68799883
5-amino-N-(4-ethylcyclohexyl)-2-methoxybenzenesulfonamide
CID 61467171
(3S,4R)-1-(5-amino-2-methoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 107213240
3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2,6-dimethylbenzenesulfonamide
CID 43257654
3-(4-cyclopropylpiperazin-1-yl)sulfonyl-4-methoxyaniline
CID 61140630
6-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)pyridine-3-sulfonamide
CID 62143661
N-(2-aminocyclopentyl)-2-methoxy-5-methylbenzenesulfonamide
CID 63252483
N-(2-aminocyclohexyl)-5-bromo-2-methoxybenzenesulfonamide
CID 61038243
5-amino-2-methoxy-N-pyrimidin-5-ylbenzenesulfonamide
CID 107587497

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxybenzenesulfonamide?
The IUPAC name of 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxybenzenesulfonamide (CID 43108428) is 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxybenzenesulfonamide is COc1ccc(N)cc1S(=O)(=O)NC1CN2CCC1CC2.
What is the InChIKey of 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxybenzenesulfonamide?
The InChIKey is WBNWVBOGVGHRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-20-13-3-2-11(15)8-14(13)21(18,19)16-12-9-17-6-4-10(12)5-7-17/h2-3,8,10,12,16H,4-7,9,15H2,1H3.
What are the key properties of 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxybenzenesulfonamide?
5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxybenzenesulfonamide has a molecular weight of 311.41 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 43108428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).