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Dorzolamide
CAS: 120279-96-1 | C10H16N2O4S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120279-96-1
Molecular Formula:
C10H16N2O4S3
Molecular Mass:
324.45 g/mol
Names and Synonyms:
Dorzolamide
4H-Thieno[2,3-b]thiopyran-2-sulfonamide, 4-(ethylamino)-5,6-dihydro-6-methyl-, 7,7-dioxide, (4S,6S)-
4H-Thieno[2,3-b]thiopyran-2-sulfonamide, 4-(ethylamino)-5,6-dihydro-6-methyl-, 7,7-dioxide, (4S-trans)-
Dorzolamide
4S,6S-Dorzolamide
(4S,6S)-4-(Ethylamino)-5,6-dihydro-6-methyl-4H-thieno-[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide
Identifiers:
SMILES:
CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChI:
InChI=1S/C10H16N2O4S3/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)/t6-,8-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 324.45 g/mol | CAS Common Chemistry |
| 324.44900000000007 g/mol | RDKit | |
| 324.02721999199997 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(N)C=1SC2=C(C1)C(NCC)CC(C)S2(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N2O4S3/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)/t6-,8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IAVUPMFITXYVAF-XPUUQOCRSA-N | CAS Common Chemistry |
| Name | Dorzolamide | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 |
| LogP | 0.612 | RDKit |
| Molar Refractivity | 73.37470000000003 | RDKit |
