4-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)-N,N-dimethylbenzenesulfonamide

C14H21N3O2S — CID 82898967

IUPAC4-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N)c(N2CC3CCC2C3)c1
InChIInChI=1S/C14H21N3O2S/c1-16(2)20(18,19)12-5-6-13(15)14(8-12)17-9-10-3-4-11(17)7-10/h5-6,8,10-11H,3-4,7,9,15H2,1-2H3
InChIKeyKHAGDLFFKNGQRX-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.51
Rot. Bonds3

About 4-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)-N,N-dimethylbenzenesulfonamide

4-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)-N,N-dimethylbenzenesulfonamide (PubChem CID 82898967) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 4-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)-N,N-dimethylbenzenesulfonamide
PubChem CID82898967
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name4-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N)c(N2CC3CCC2C3)c1
InChIInChI=1S/C14H21N3O2S/c1-16(2)20(18,19)12-5-6-13(15)14(8-12)17-9-10-3-4-11(17)7-10/h5-6,8,10-11H,3-4,7,9,15H2,1-2H3
InChIKeyKHAGDLFFKNGQRX-UHFFFAOYSA-N
XLogP1.51
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)-N,N-dimethylbenzenesulfonamide (CID 82898967) is 4-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(N)c(N2CC3CCC2C3)c1.
What is the InChIKey of 4-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)-N,N-dimethylbenzenesulfonamide?
The InChIKey is KHAGDLFFKNGQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-16(2)20(18,19)12-5-6-13(15)14(8-12)17-9-10-3-4-11(17)7-10/h5-6,8,10-11H,3-4,7,9,15H2,1-2H3.
What are the key properties of 4-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)-N,N-dimethylbenzenesulfonamide?
4-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)-N,N-dimethylbenzenesulfonamide has a molecular weight of 295.41 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 82898967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).