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Molecule
Udenafil
CAS: 268203-93-6 · C25H36N6O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 268203-93-6
- Molecular Formula
- C25H36N6O4S
- Molecular Mass
- 516.67 g/mol
Identifiers
CAS Registry Number
268203-93-6
SMILES
CCCOc1ccc(S(=O)(=O)NCCC2CCCN2C)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1
InChI Key
IYFNEFQTYQPVOC-UHFFFAOYSA-N
InChI
InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32)
Names and Synonyms
- Udenafil Common Name
- Benzenesulfonamide, 3-(6,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-4-propoxy- Synonym
- Benzenesulfonamide, 3-(4,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-4-propoxy- Synonym
- 3-(6,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-4-propoxybenzenesulfonamide Synonym
- DA 8159 Synonym
- Udenafil Synonym
- Zydena Synonym
- 3-(1-Methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-(2-(1-methylpyrrolidin-2-yl)ethyl)-4-propoxybenzenesulfonamide Synonym
- 3-(1-Methyl-7-oxo-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 516.67 g/mol | CAS Common Chemistry |
| 516.6680000000003 g/mol | RDKit | |
| 516.668 g/mol | RDKit | |
| 516.661 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N=C(NC=2C(=NN(C12)C)CCC)C=3C=C(C=CC3OCCC)S(=O)(=O)NCCC4N(C)CCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32) | CAS Common Chemistry |
| InChI Key | InChIKey=IYFNEFQTYQPVOC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Udenafil | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 122.20999999999998 Ų | RDKit |
| 122.21 Ų | RDKit | |
| LogP | 2.8275000000000006 | RDKit |
| 2.8275 | RDKit | |
| Molar Refractivity | 139.80419999999995 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.56 | RDKit |
| Exact Mass | 516.2518746320001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 516.67 g/mol. Edit any field — others recompute live.
