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Molecule
Brinzolamide
CAS: 138890-62-7 · C12H21N3O5S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 138890-62-7
- Molecular Formula
- C12H21N3O5S3
- Molecular Mass
- 383.52 g/mol
Identifiers
CAS Registry Number
138890-62-7
SMILES
CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChI Key
HCRKCZRJWPKOAR-JTQLQIEISA-N
InChI
InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1
Names and Synonyms
- Brinzolamide Common Name
- 2H-Thieno[3,2-e]-1,2-thiazine-6-sulfonamide, 4-(ethylamino)-3,4-dihydro-2-(3-methoxypropyl)-, 1,1-dioxide, (4R)- Synonym
- 2H-Thieno[3,2-e]-1,2-thiazine-6-sulfonamide, 4-(ethylamino)-3,4-dihydro-2-(3-methoxypropyl)-, 1,1-dioxide, (R)- Synonym
- AL 4862 Synonym
- Brinzolamide Synonym
- (5R)-5-Ethylamino-3-(3-methoxypropyl)-2,2-dioxo-2λ6,9-dithia-3-azabicyclo[4.3.0]nona-7,10-diene-8-sulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 383.52 g/mol | CAS Common Chemistry |
| 383.5170000000001 g/mol | RDKit | |
| 383.517 g/mol | RDKit | |
| 385.389 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N)C=1SC2=C(C1)C(NCC)CN(CCCOC)S2(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HCRKCZRJWPKOAR-JTQLQIEISA-N | CAS Common Chemistry |
| Name | Brinzolamide | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 118.79999999999998 Ų | RDKit |
| 118.8 Ų | RDKit | |
| LogP | 0.08690000000000164 | RDKit |
| 0.0869 | RDKit | |
| Molar Refractivity | 87.36170000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| Exact Mass | 383.064333772 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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
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.
External Resources
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MW = 383.52 g/mol. Edit any field — others recompute live.
