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Molecule
Tolazamide
CAS: 1156-19-0 · C14H21N3O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1156-19-0
- Molecular Formula
- C14H21N3O3S
- Molecular Mass
- 311.41 g/mol
Identifiers
CAS Registry Number
1156-19-0
SMILES
Cc1ccc(S(=O)(=O)NC(O)=NN2CCCCCC2)cc1
InChI Key
OUDSBRTVNLOZBN-UHFFFAOYSA-N
InChI
InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)
Names and Synonyms
- Tolazamide Common Name
- Benzenesulfonamide, N-[[(hexahydro-1H-azepin-1-yl)amino]carbonyl]-4-methyl- Synonym
- Urea, 1-(hexahydro-1H-azepin-1-yl)-3-(p-tolylsulfonyl)- Synonym
- N-[[(Hexahydro-1H-azepin-1-yl)amino]carbonyl]-4-methylbenzenesulfonamide Synonym
- U 17835 Synonym
- 1-(Hexahydro-1-azepinyl)-3-p-tolylsulfonylurea Synonym
- 1-(Hexahydro-1H-azepin-1-yl)-3-(p-tolylsulfonyl)urea Synonym
- Tolazamide Synonym
- Tolinase Synonym
- N-(p-Toluenesulfonyl)-N′-hexamethyleniminourea Synonym
- Norglycin Synonym
- Tolanase Synonym
- 1-(4-Methylphenylsulfonyl)-3-(hexahydro-1H-azepin-1-yl)urea Synonym
- Diabewas Synonym
- NSC 70762 Synonym
- 1-(Azepan-1-yl)-3-(4-methylphenyl)sulfonylurea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 311.41 g/mol | CAS Common Chemistry |
| 311.4070000000001 g/mol | RDKit | |
| 311.407 g/mol | RDKit | |
| 311.4 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NN1CCCCCC1)NS(=O)(=O)C2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18) | CAS Common Chemistry |
| InChI Key | InChIKey=OUDSBRTVNLOZBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170-173 °C | CAS Common Chemistry |
| Name | Tolazamide | CAS Common Chemistry |
| Heavy Atom Count | 21 | 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 | 1.9783199999999999 | RDKit |
| 1.9783 | RDKit | |
| Molar Refractivity | 81.60530000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 311.13036253200005 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 |
|---|
200 ppm
180
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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.
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MW = 311.41 g/mol. Edit any field — others recompute live.
