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Molecule
Vismodegib
CAS: 879085-55-9 · C19H14Cl2N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 879085-55-9
- Molecular Formula
- C19H14Cl2N2O3S
- Molecular Mass
- 421.31 g/mol
Identifiers
CAS Registry Number
879085-55-9
SMILES
CS(=O)(=O)c1ccc(C(O)=Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1
InChI Key
BPQMGSKTAYIVFO-UHFFFAOYSA-N
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)
Names and Synonyms
- Vismodegib Common Name
- Erivedge Synonym
- Benzamide, 2-chloro-N-[4-chloro-3-(2-pyridinyl)phenyl]-4-(methylsulfonyl)- Synonym
- 2-Chloro-N-[4-chloro-3-(2-pyridinyl)phenyl]-4-(methylsulfonyl)benzamide Synonym
- GDC 0449 Synonym
- Vismodegib Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 421.31 g/mol | CAS Common Chemistry |
| 421.30500000000006 g/mol | RDKit | |
| 421.305 g/mol | RDKit | |
| 421.292 g/mol | chempirical lib | |
| 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 |
| 5.0952 | RDKit | |
| Molar Refractivity | 108.07059999999998 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0526 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 420.01021866800005 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
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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 = 421.31 g/mol. Edit any field — others recompute live.
