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Vismodegib
CAS: 879085-55-9 | C19H14Cl2N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
879085-55-9
Molecular Formula:
C19H14Cl2N2O3S
Molecular Mass:
421.31 g/mol
Names and Synonyms:
Vismodegib
Erivedge
Benzamide, 2-chloro-N-[4-chloro-3-(2-pyridinyl)phenyl]-4-(methylsulfonyl)-
2-Chloro-N-[4-chloro-3-(2-pyridinyl)phenyl]-4-(methylsulfonyl)benzamide
GDC 0449
Vismodegib
Identifiers:
SMILES:
CS(=O)(=O)c1ccc(C(O)=Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1
InChI:
InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
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 | 421.31 g/mol | CAS Common Chemistry |
| 421.30500000000006 g/mol | RDKit | |
| 420.01021866800005 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC(Cl)=C(C1)C2=NC=CC=C2)C3=CC=C(C=C3Cl)S(=O)(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=BPQMGSKTAYIVFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Vismodegib | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 79.62 Ų | RDKit |
| LogP | 5.095200000000004 | RDKit |
| Molar Refractivity | 108.07059999999998 | RDKit |
