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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
Names and Synonyms:
Iguratimod
Methanesulfonamide, N-[3-(formylamino)-4-oxo-6-phenoxy-4H-1-benzopyran-7-yl]-
N-[3-(Formylamino)-4-oxo-6-phenoxy-4H-1-benzopyran-7-yl]methanesulfonamide
T 614
3-Formylamino-7-methylsulfonylamino-6-phenoxy-4H-1-benzopyran-4-one
Iguratimod
N-[3-(Formylamino)-4-oxo-6-phenoxy-4H-chromen-7-yl]methanesulfonamide
T 614 (antiinflammatory)
Careram
Kolbet
Identifiers:
SMILES:
CS(=O)(=O)Nc1cc2occ(N=CO)c(=O)c2cc1Oc1ccccc1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 374.37 g/mol | CAS Common Chemistry |
| 374.37400000000014 g/mol | RDKit | |
| 374.057257168 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 98.2473 | RDKit |
