Back to Search
H-89
CAS: 127243-85-0 | C20H20BrN3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
127243-85-0
Molecular Formula:
C20H20BrN3O2S
Molecular Mass:
446.37 g/mol
Names and Synonyms:
H-89
5-Isoquinolinesulfonamide, N-[2-[[3-(4-bromophenyl)-2-propen-1-yl]amino]ethyl]-
5-Isoquinolinesulfonamide, N-[2-[[3-(4-bromophenyl)-2-propenyl]amino]ethyl]-
N-[2-[[3-(4-Bromophenyl)-2-propen-1-yl]amino]ethyl]-5-isoquinolinesulfonamide
H 89
Protein kinase inhibitor H89
H 89 (pharmaceutical)
Identifiers:
SMILES:
O=S(=O)(NCCNCC=Cc1ccc(Br)cc1)c1cccc2cnccc12
InChI:
InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2
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 | 446.37 g/mol | CAS Common Chemistry |
| 446.3700000000001 g/mol | RDKit | |
| 445.04595998 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/H-89 | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(NCCNCC=CC1=CC=C(Br)C=C1)C2=CC=CC=3C=NC=CC32 | CAS Common Chemistry |
| InChI | InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZKZXNDJNWUTGDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Protein kinase inhibitor H89 | CAS Common Chemistry |
| H-89 | CAS Common Chemistry | |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 71.09 Ų | RDKit |
| LogP | 3.5786000000000024 | RDKit |
| Molar Refractivity | 112.97720000000001 | RDKit |
