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Molecule
Delavirdine
CAS: 136817-59-9 · C22H28N6O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 136817-59-9
- Molecular Formula
- C22H28N6O3S
- Molecular Mass
- 456.57 g/mol
Identifiers
CAS Registry Number
136817-59-9
SMILES
CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChI Key
WHBIGIKBNXZKFE-UHFFFAOYSA-N
InChI
InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3
Names and Synonyms
- Delavirdine Common Name
- Methanesulfonamide, N-[2-[[4-[3-[(1-methylethyl)amino]-2-pyridinyl]-1-piperazinyl]carbonyl]-1H-indol-5-yl]- Synonym
- Piperazine, 1-[3-[(1-methylethyl)amino]-2-pyridinyl]-4-[[5-[(methylsulfonyl)amino]-1H-indol-2-yl]carbonyl]- Synonym
- N-[2-[[4-[3-[(1-Methylethyl)amino]-2-pyridinyl]-1-piperazinyl]carbonyl]-1H-indol-5-yl]methanesulfonamide Synonym
- U 90152 Synonym
- 1-[3-(Isopropylamino)-2-pyridyl]-4-[(5-methanesulfonamidoindol-2-yl)carbonyl]piperazine Synonym
- Delavirdine Synonym
- 2-[4-(5-Methanesulfonamido-1H-indol-2-ylcarbonyl)-1-piperazinyl]-N-(1-methylethyl)-3-pyridinamine Synonym
- BHAP-U 90152 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 456.57 g/mol | CAS Common Chemistry |
| 456.5720000000002 g/mol | RDKit | |
| 456.572 g/mol | RDKit | |
| 456.565 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC=2C=C(C=CC2N1)NS(=O)(=O)C)N3CCN(C4=NC=CC=C4NC(C)C)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WHBIGIKBNXZKFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 226-228 °C | CAS Common Chemistry |
| Name | Delavirdine | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 110.43 Ų | RDKit |
| LogP | 2.7171000000000003 | RDKit |
| 2.7171 | RDKit | |
| 2.69 | chempirical lib | |
| Molar Refractivity | 127.87740000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 456.194359756 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
160
140
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100
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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.
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MW = 456.57 g/mol. Edit any field — others recompute live.
