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Molecule
Gliquidone
CAS: 33342-05-1 · C27H33N3O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 33342-05-1
- Molecular Formula
- C27H33N3O6S
- Molecular Mass
- 527.64 g/mol
Identifiers
CAS Registry Number
33342-05-1
SMILES
COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(O)=NC3CCCCC3)cc1)C(=O)C2(C)C
InChI Key
LLJFMFZYVVLQKT-UHFFFAOYSA-N
InChI
InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)
Names and Synonyms
- Gliquidone Common Name
- Benzenesulfonamide, N-[(cyclohexylamino)carbonyl]-4-[2-(3,4-dihydro-7-methoxy-4,4-dimethyl-1,3-dioxo-2(1H)-isoquinolinyl)ethyl]- Synonym
- N-[(Cyclohexylamino)carbonyl]-4-[2-(3,4-dihydro-7-methoxy-4,4-dimethyl-1,3-dioxo-2(1H)-isoquinolinyl)ethyl]benzenesulfonamide Synonym
- Gliquidone Synonym
- AR-DF 26 Synonym
- Glurenorm Synonym
- ARDF 26SE Synonym
- Beglynor Synonym
- TangShiPing Synonym
- TangShenPing Synonym
- 1-Cyclohexyl-3-[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]phenyl]sulfonylurea Synonym
- 1-Cyclohexyl-3-[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]benzenesulfonyl]urea Synonym
- ZINC 01482077 Synonym
- ZINC 1482077 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 527.64 g/mol | CAS Common Chemistry |
| 527.6430000000003 g/mol | RDKit | |
| 527.643 g/mol | RDKit | |
| 527.636 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1CCCCC1)NS(=O)(=O)C2=CC=C(C=C2)CCN3C(=O)C4=CC(OC)=CC=C4C(C3=O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33) | CAS Common Chemistry |
| InChI Key | InChIKey=LLJFMFZYVVLQKT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181 °C | CAS Common Chemistry |
| Name | Gliquidone | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 125.37 Ų | RDKit |
| LogP | 3.7229000000000028 | RDKit |
| 3.7229 | RDKit | |
| Molar Refractivity | 139.46779999999993 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 527.2090067759999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 527.64 g/mol. Edit any field — others recompute live.
