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Molecule
Iguratimod
CAS: 123663-49-0 · C17H14N2O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 123663-49-0
- Molecular Formula
- C17H14N2O6S
- Molecular Mass
- 374.37 g/mol
Identifiers
CAS Registry Number
123663-49-0
SMILES
CS(=O)(=O)Nc1cc2occ(N=CO)c(=O)c2cc1Oc1ccccc1
InChI Key
ANMATWQYLIFGOK-UHFFFAOYSA-N
InChI
InChI=1S/C17H14N2O6S/c1-26(22,23)19-13-8-15-12(17(21)14(9-24-15)18-10-20)7-16(13)25-11-5-3-2-4-6-11/h2-10,19H,1H3,(H,18,20)
Names and Synonyms
- Iguratimod Common Name
- Methanesulfonamide, N-[3-(formylamino)-4-oxo-6-phenoxy-4H-1-benzopyran-7-yl]- Synonym
- N-[3-(Formylamino)-4-oxo-6-phenoxy-4H-1-benzopyran-7-yl]methanesulfonamide Synonym
- T 614 Synonym
- 3-Formylamino-7-methylsulfonylamino-6-phenoxy-4H-1-benzopyran-4-one Synonym
- Iguratimod Synonym
- N-[3-(Formylamino)-4-oxo-6-phenoxy-4H-chromen-7-yl]methanesulfonamide Synonym
- T 614 (antiinflammatory) Synonym
- Careram Synonym
- Kolbet Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 374.37 g/mol | CAS Common Chemistry |
| 374.37400000000014 g/mol | RDKit | |
| 374.374 g/mol | RDKit | |
| 374.367 g/mol | chempirical lib | |
| Canonical SMILES | O=CNC1=COC=2C=C(NS(=O)(=O)C)C(OC=3C=CC=CC3)=CC2C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C17H14N2O6S/c1-26(22,23)19-13-8-15-12(17(21)14(9-24-15)18-10-20)7-16(13)25-11-5-3-2-4-6-11/h2-10,19H,1H3,(H,18,20) | CAS Common Chemistry |
| InChI Key | InChIKey=ANMATWQYLIFGOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Iguratimod | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 118.2 Ų | RDKit |
| LogP | 3.1746000000000008 | RDKit |
| 3.1746 | RDKit | |
| Molar Refractivity | 98.2473 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0588 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 374.057257168 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 374.37 g/mol. Edit any field — others recompute live.
