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Molecule
Thelin
CAS: 210421-74-2 · C18H15ClN2NaO6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 210421-74-2
- Molecular Formula
- C18H15ClN2NaO6S2
- Molecular Mass
- 477.90 g/mol
Identifiers
CAS Registry Number
210421-74-2
SMILES
Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2.[Na]
InChI Key
HRFIVLUXADNCHX-UHFFFAOYSA-N
InChI
InChI=1S/C18H15ClN2O6S2.Na/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18;/h3-5,7,21H,6,8H2,1-2H3;
Names and Synonyms
- Thelin Synonym
- 3-Thiophenesulfonamide, N-(4-chloro-3-methyl-5-isoxazolyl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]-, sodium salt (1:1) Synonym
- 3-Thiophenesulfonamide, N-(4-chloro-3-methyl-5-isoxazolyl)-2-[(6-methyl-1,3-benzodioxol-5-yl)acetyl]-, sodium salt Synonym
- 4-Chloro-3-methyl-5-[2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]-3-thienylsulfonamido]isoxazole sodium salt Synonym
- Thelin Synonym
- Sitaxentan sodium Synonym
- TBC 11251 sodium salt Synonym
- TBC 11251z Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 477.90 g/mol | CAS Common Chemistry |
| 477.90300000000025 g/mol | RDKit | |
| 477.903 g/mol | RDKit | |
| 481.795 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(C=1SC=CC1S(=O)(=O)NC=2ON=C(C2Cl)C)CC3=CC=4OCOC4C=C3C | CAS Common Chemistry |
| InChI | InChI=1S/C18H15ClN2O6S2.Na/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18;/h3-5,7,21H,6,8H2,1-2H3; | CAS Common Chemistry |
| InChI Key | InChIKey=HRFIVLUXADNCHX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Thelin | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 107.73 Ų | RDKit |
| LogP | 3.580440000000002 | RDKit |
| 3.5804 | RDKit | |
| Molar Refractivity | 112.46800000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 476.99577516 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
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MW = 477.90 g/mol. Edit any field — others recompute live.
