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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 Weight:
474.5870000000004 g/mol
Names and Synonyms:
Sildenafil
Patrex
Vizarsin
Revatio
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
Sildenafil
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
1H-Pyrazolo[4,3-d]pyrimidine, piperazine deriv.
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-
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-
Identifiers:
SMILES:
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
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)
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 |
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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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 474.5870000000004 g/mol | RDKit |
| Exact | Exact Molecular Weight | 474.20492444 g/mol | RDKit |
| Heavy | Heavy Atom Count | 33 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 8 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 7 count | RDKit |
| Aromatic | Aromatic Ring Count | 3 count | RDKit |
| Topological | Topological Polar Surface Area | 113.41999999999999 Ų | RDKit |
| Physical Properties | LogP | 1.6109 | RDKit |
| molecular_mass | 474.59 g/mol | Legacy Database | |
| cas-canonical-smile | O=C1N=C(NC=2C(=NN(C12)C)CCC)C=3C=C(C=CC3OCC)S(=O)(=O)N4CCN(C)CC4 | Legacy Database | |
| cas-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) | Legacy Database | |
| cas-inchi-key | InChIKey=BNRNXUUZRGQAQC-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 188-190 °C | Legacy Database | |
| cas-name | Sildenafil | Legacy Database | |
| Molar | Molar Refractivity | 125.98550000000004 | RDKit |
