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Molecule
Dofetilide
CAS: 115256-11-6 · C19H27N3O5S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 115256-11-6
- Molecular Formula
- C19H27N3O5S2
- Molecular Mass
- 441.58 g/mol
Identifiers
CAS Registry Number
115256-11-6
SMILES
CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1
InChI Key
IXTMWRCNAAVVAI-UHFFFAOYSA-N
InChI
InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3
Names and Synonyms
- Dofetilide Common Name
- Methanesulfonamide, N-[4-[2-[methyl[2-[4-[(methylsulfonyl)amino]phenoxy]ethyl]amino]ethyl]phenyl]- Synonym
- N-[4-[2-[Methyl[2-[4-[(methylsulfonyl)amino]phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide Synonym
- UK 68798 Synonym
- Dofetilide Synonym
- Tikosyn Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 441.58 g/mol | CAS Common Chemistry |
| 441.57500000000016 g/mol | RDKit | |
| 441.575 g/mol | RDKit | |
| 441.561 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NC1=CC=C(OCCN(C)CCC2=CC=C(C=C2)NS(=O)(=O)C)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IXTMWRCNAAVVAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147-149 °C | CAS Common Chemistry |
| Name | Dofetilide | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 104.81 Ų | RDKit |
| LogP | 1.9828999999999997 | RDKit |
| 1.9829 | RDKit | |
| Molar Refractivity | 116.51300000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 441.139212964 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 441.58 g/mol. Edit any field — others recompute live.
