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Molecule
Gliclazide
CAS: 21187-98-4 · C15H21N3O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21187-98-4
- Molecular Formula
- C15H21N3O3S
- Molecular Mass
- 323.42 g/mol
Identifiers
CAS Registry Number
21187-98-4
SMILES
Cc1ccc(S(=O)(=O)NC(O)=NN2CC3CCCC3C2)cc1
InChI Key
BOVGTQGAOIONJV-UHFFFAOYSA-N
InChI
InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
Names and Synonyms
- Gliclazide Synonym
- Benzenesulfonamide, N-[[(hexahydrocyclopenta[c]pyrrol-2(1H)-yl)amino]carbonyl]-4-methyl- Synonym
- Urea, 1-(hexahydrocyclopenta[c]pyrrol-2(1H)-yl)-3-(p-tolylsulfonyl)- Synonym
- Cyclopenta[c]pyrrole, benzenesulfonamide deriv. Synonym
- N-[[(Hexahydrocyclopenta[c]pyrrol-2(1H)-yl)amino]carbonyl]-4-methylbenzenesulfonamide Synonym
- Gliclazide Synonym
- Diamicron Synonym
- S 1702 Synonym
- 1-(Hexahydrocyclopenta[c]pyrrol-2(1H)-yl)-3-(p-tolylsulfonyl)urea Synonym
- SE 1702 Synonym
- S 852 Synonym
- N-(4-Methylbenzenesulfonyl)-N′-[3-azabicyclo(3,3,0)oct-3-yl]urea Synonym
- Diabezidum Synonym
- Glinormax Synonym
- Diabrezide Synonym
- Diaprel Synonym
- Glyzide Synonym
- Glimicron Synonym
- Diabyl Synonym
- 1-(3,3a,4,5,6,6a-Hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-methylphenyl)sulfonylurea Synonym
- 1-(4-Methylbenzenesulfonyl)-3-[octahydrocyclopenta[c]pyrrol-2-yl]urea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 323.42 g/mol | CAS Common Chemistry |
| 323.4180000000001 g/mol | RDKit | |
| 323.418 g/mol | RDKit | |
| 323.411 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NN1CC2CCCC2C1)NS(=O)(=O)C3=CC=C(C=C3)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19) | CAS Common Chemistry |
| InChI Key | InChIKey=BOVGTQGAOIONJV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181 °C | CAS Common Chemistry |
| Name | Gliclazide | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.0 Ų | RDKit |
| LogP | 1.8342199999999995 | RDKit |
| 1.8342 | RDKit | |
| Molar Refractivity | 83.96830000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 323.13036253200005 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 |
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200 ppm
180
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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 = 323.42 g/mol. Edit any field — others recompute live.
