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Molecule
3,4-Dimethoxy-N-[4-(3-Nitrophenyl)-2-Thiazolyl]Benzenesulfonamide
CAS: 199666-03-0 · C17H15N3O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 199666-03-0
- Molecular Formula
- C17H15N3O6S2
- Molecular Mass
- 421.46 g/mol
Identifiers
CAS Registry Number
199666-03-0
SMILES
COc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC
InChI Key
NDPBMCKQJOZAQX-UHFFFAOYSA-N
InChI
InChI=1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)
Names and Synonyms
- 3,4-Dimethoxy-N-[4-(3-Nitrophenyl)-2-Thiazolyl]Benzenesulfonamide Systematic Name
- Benzenesulfonamide, 3,4-dimethoxy-N-[4-(3-nitrophenyl)-2-thiazolyl]- Synonym
- 3,4-Dimethoxy-N-[4-(3-nitrophenyl)-2-thiazolyl]benzenesulfonamide Synonym
- Ro 61-8048 Synonym
- 3,4-Dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 421.46 g/mol | CAS Common Chemistry |
| 421.4560000000002 g/mol | RDKit | |
| 421.456 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=CC(=C1)C=2N=C(SC2)NS(=O)(=O)C3=CC=C(OC)C(OC)=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=NDPBMCKQJOZAQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185 °C | CAS Common Chemistry |
| Name | 3,4-Dimethoxy-N-[4-(3-nitrophenyl)-2-thiazolyl]benzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 120.66000000000001 Ų | RDKit |
| 120.66 Ų | RDKit | |
| LogP | 3.5363000000000016 | RDKit |
| 3.5363 | RDKit | |
| Molar Refractivity | 104.55890000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| Exact Mass | 421.0402272 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| 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 = 421.46 g/mol. Edit any field — others recompute live.
