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Molecule
Vonoprazan
CAS: 881681-00-1 · C17H16FN3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 881681-00-1
- Molecular Formula
- C17H16FN3O2S
- Molecular Mass
- 345.40 g/mol
Identifiers
CAS Registry Number
881681-00-1
SMILES
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1
InChI Key
BFDBKMOZYNOTPK-UHFFFAOYSA-N
InChI
InChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3
Names and Synonyms
- Vonoprazan Common Name
- 1H-Pyrrole-3-methanamine, 5-(2-fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)- Synonym
- 5-(2-Fluorophenyl)-N-methyl-1-(3-pyridinylsulfonyl)-1H-pyrrole-3-methanamine Synonym
- 1-[5-(2-Fluorophenyl)-1-[(pyridin-3-yl)sulfonyl]-1H-pyrrol-3-yl]-N-methylmethanamine Synonym
- Vonoprazan Synonym
- TAK 438 free form Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 345.40 g/mol | CAS Common Chemistry |
| 345.399 g/mol | RDKit | |
| 346.4 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C=1C=NC=CC1)N2C=C(C=C2C=3C=CC=CC3F)CNC | CAS Common Chemistry |
| InChI | InChI=1S/C17H16FN3O2S/c1-19-10-13-9-17(15-6-2-3-7-16(15)18)21(12-13)24(22,23)14-5-4-8-20-11-14/h2-9,11-12,19H,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BFDBKMOZYNOTPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Vonoprazan | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 63.99 Ų | RDKit |
| LogP | 2.645600000000001 | RDKit |
| 2.6456 | RDKit | |
| 2.75 | chempirical lib | |
| Molar Refractivity | 89.41050000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| Exact Mass | 345.09472597200005 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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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.
External Resources
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MW = 345.40 g/mol. Edit any field — others recompute live.
