Back to Search
Delavirdine Mesylate
CAS: 147221-93-0 | C23H32N6O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
147221-93-0
Molecular Formula:
C23H32N6O6S2
Molecular Mass:
552.68 g/mol
Names and Synonyms:
Delavirdine Mesylate
Methanesulfonamide, N-[2-[[4-[3-[(1-methylethyl)amino]-2-pyridinyl]-1-piperazinyl]carbonyl]-1H-indol-5-yl]-, methanesulfonate (1:1)
Piperazine, 1-[3-[(1-methylethyl)amino]-2-pyridinyl]-4-[[5-[(methylsulfonyl)amino]-1H-indol-2-yl]carbonyl]-, monomethanesulfonate
U 90152S
Delavirdine mesylate
U 90152E
U 90152T
Rescriptor
Rescripta
Delavirdine methane sulfonate
Identifiers:
SMILES:
CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1.CS(=O)(=O)O
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)
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 |
|---|
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 552.68 g/mol | CAS Common Chemistry |
| 552.6790000000003 g/mol | RDKit | |
| 552.1824747439999 g/mol | RDKit | |
| 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 |
| LogP | 2.2211 | RDKit |
| Molar Refractivity | 145.3499999999999 | RDKit |
