Back to Search
Molecule
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
Identifiers
CAS Registry Number
127243-85-0
SMILES
O=S(=O)(NCCNCC=Cc1ccc(Br)cc1)c1cccc2cnccc12
InChI Key
ZKZXNDJNWUTGDK-UHFFFAOYSA-N
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
Names and Synonyms
- H-89 Synonym
- 5-Isoquinolinesulfonamide, N-[2-[[3-(4-bromophenyl)-2-propen-1-yl]amino]ethyl]- Synonym
- 5-Isoquinolinesulfonamide, N-[2-[[3-(4-bromophenyl)-2-propenyl]amino]ethyl]- Synonym
- N-[2-[[3-(4-Bromophenyl)-2-propen-1-yl]amino]ethyl]-5-isoquinolinesulfonamide Synonym
- H 89 Synonym
- Protein kinase inhibitor H89 Synonym
- H 89 (pharmaceutical) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 446.37 g/mol | CAS Common Chemistry |
| 446.3700000000001 g/mol | RDKit | |
| 446.363 g/mol | chempirical lib | |
| 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 |
| 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 |
| 3.5786 | RDKit | |
| 3.86 | chempirical lib | |
| Molar Refractivity | 112.97720000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.15 | RDKit |
| Exact Mass | 445.04595998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 446.37 g/mol. Edit any field — others recompute live.
