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Molecule
Dorzolamide Hydrochloride
CAS: 130693-82-2 · C10H17ClN2O4S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 130693-82-2
- Molecular Formula
- C10H17ClN2O4S3
- Molecular Mass
- 360.91 g/mol
Identifiers
CAS Registry Number
130693-82-2
SMILES
CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChI Key
OSRUSFPMRGDLAG-QMGYSKNISA-N
InChI
InChI=1S/C10H16N2O4S3.ClH/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16;/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16);1H/t6-,8-;/m0./s1
Names and Synonyms
- Dorzolamide Hydrochloride Common Name
- 4H-Thieno[2,3-b]thiopyran-2-sulfonamide, 4-(ethylamino)-5,6-dihydro-6-methyl-, 7,7-dioxide, hydrochloride (1:1), (4S,6S)- Synonym
- 4H-Thieno[2,3-b]thiopyran-2-sulfonamide, 4-(ethylamino)-5,6-dihydro-6-methyl-, 7,7-dioxide, monohydrochloride, (4S-trans)- Synonym
- 4H-Thieno[2,3-b]thiopyran-2-sulfonamide, 4-(ethylamino)-5,6-dihydro-6-methyl-, 7,7-dioxide, monohydrochloride, (4S,6S)- Synonym
- L 671152 Synonym
- MK 507 Synonym
- Trusopt Synonym
- Dorzolamide hydrochloride Synonym
- (S,S)-(-)-5,6-Dihydro-4-ethylamino-6-methyl-4H-thieno[2,3-b]thiopyran-2-sulfonamide-7,7-dioxide monohydrochloride Synonym
- Biosopt Synonym
- (4S,6S)-4-(Ethylamino)-5,6-dihydro-6-methyl-4H-thieno-[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 360.91 g/mol | CAS Common Chemistry |
| 362.779 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=S(=O)(N)C=1SC2=C(C1)C(NCC)CC(C)S2(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N2O4S3.ClH/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16;/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16);1H/t6-,8-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OSRUSFPMRGDLAG-QMGYSKNISA-N | CAS Common Chemistry |
| Melting Point | 283-285 °C | CAS Common Chemistry |
| Name | Dorzolamide hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.32999999999998 Ų | RDKit |
| 106.33 Ų | RDKit | |
| LogP | 1.0337999999999998 | RDKit |
| 1.0338 | RDKit | |
| Molar Refractivity | 80.62270000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 360.003897704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 360.91 g/mol. Edit any field — others recompute live.
