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Molecule
Sildenafil
CAS: 139755-83-2 · C22H30N6O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 139755-83-2
- Molecular Formula
- C22H30N6O4S
- Molecular Mass
- 474.59 g/mol
Identifiers
CAS Registry Number
139755-83-2
SMILES
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
InChI Key
BNRNXUUZRGQAQC-UHFFFAOYSA-N
InChI
InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)
Names and Synonyms
- Sildenafil Common Name
- 7H-Pyrazolo[4,3-d]pyrimidin-7-one, 5-[2-ethoxy-5-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]-1,6-dihydro-1-methyl-3-propyl- Synonym
- Piperazine, 1-[[3-(4,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxyphenyl]sulfonyl]-4-methyl- Synonym
- 1H-Pyrazolo[4,3-d]pyrimidine, piperazine deriv. Synonym
- 5-[2-Ethoxy-5-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]-1,6-dihydro-1-methyl-3-propyl-7H-pyrazolo[4,3-d]pyrimidin-7-one Synonym
- Sildenafil Synonym
- 5-[2-Ethoxy-5-(4-methyl-1-piperazinylsulfonyl)phenyl]-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one Synonym
- Revatio Synonym
- Vizarsin Synonym
- Patrex Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 474.59 g/mol | CAS Common Chemistry |
| 474.5870000000004 g/mol | RDKit | |
| 474.587 g/mol | RDKit | |
| 475.588 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N=C(NC=2C(=NN(C12)C)CCC)C=3C=C(C=CC3OCC)S(=O)(=O)N4CCN(C)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) | CAS Common Chemistry |
| InChI Key | InChIKey=BNRNXUUZRGQAQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 188-190 °C | CAS Common Chemistry |
| Name | Sildenafil | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 113.41999999999999 Ų | RDKit |
| 113.42 Ų | RDKit | |
| LogP | 1.6109 | RDKit |
| Molar Refractivity | 125.98550000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 474.20492444 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 474.59 g/mol. Edit any field — others recompute live.
