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Molecule
Delavirdine Mesylate
CAS: 147221-93-0 · C23H32N6O6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 147221-93-0
- Molecular Formula
- C23H32N6O6S2
- Molecular Mass
- 552.68 g/mol
Identifiers
CAS Registry Number
147221-93-0
SMILES
CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1.CS(=O)(=O)O
InChI Key
MEPNHSOMXMALDZ-UHFFFAOYSA-N
InChI
InChI=1S/C22H28N6O3S.CH4O3S/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;1-5(2,3)4/h4-8,13-15,24-26H,9-12H2,1-3H3;1H3,(H,2,3,4)
Names and Synonyms
- Delavirdine Mesylate Common Name
- Methanesulfonamide, N-[2-[[4-[3-[(1-methylethyl)amino]-2-pyridinyl]-1-piperazinyl]carbonyl]-1H-indol-5-yl]-, methanesulfonate (1:1) Synonym
- Piperazine, 1-[3-[(1-methylethyl)amino]-2-pyridinyl]-4-[[5-[(methylsulfonyl)amino]-1H-indol-2-yl]carbonyl]-, monomethanesulfonate Synonym
- U 90152S Synonym
- Delavirdine mesylate Synonym
- U 90152E Synonym
- U 90152T Synonym
- Rescriptor Synonym
- Rescripta Synonym
- Delavirdine methane sulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 552.68 g/mol | CAS Common Chemistry |
| 552.6790000000003 g/mol | RDKit | |
| 552.679 g/mol | RDKit | |
| 552.665 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.O=S(=O)(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H28N6O3S.CH4O3S/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;1-5(2,3)4/h4-8,13-15,24-26H,9-12H2,1-3H3;1H3,(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=MEPNHSOMXMALDZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Delavirdine mesylate | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 164.79999999999998 Ų | RDKit |
| 164.8 Ų | RDKit | |
| LogP | 2.2211 | RDKit |
| Molar Refractivity | 145.3499999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3913 | RDKit |
| 0.39 | chempirical lib | |
| Exact Mass | 552.1824747439999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
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.
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MW = 552.68 g/mol. Edit any field — others recompute live.
