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Molecule
Kn-62
CAS: 127191-97-3 · C38H35N5O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 127191-97-3
- Molecular Formula
- C38H35N5O6S2
- Molecular Mass
- 721.86 g/mol
Identifiers
CAS Registry Number
127191-97-3
SMILES
CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChI Key
RJVLFQBBRSMWHX-DHUJRADRSA-N
InChI
InChI=1S/C38H35N5O6S2/c1-41(50(45,46)36-11-5-7-29-26-39-19-17-33(29)36)35(38(44)43-23-21-42(22-24-43)31-9-3-2-4-10-31)25-28-13-15-32(16-14-28)49-51(47,48)37-12-6-8-30-27-40-20-18-34(30)37/h2-20,26-27,35H,21-25H2,1H3/t35-/m0/s1
Names and Synonyms
- Kn-62 Common Name
- 5-Isoquinolinesulfonic acid, 4-[(2S)-2-[(5-isoquinolinylsulfonyl)methylamino]-3-oxo-3-(4-phenyl-1-piperazinyl)propyl]phenyl ester Synonym
- 5-Isoquinolinesulfonic acid, 4-[2-[(5-isoquinolinylsulfonyl)methylamino]-3-oxo-3-(4-phenyl-1-piperazinyl)propyl]phenyl ester, (S)- Synonym
- 4-[(2S)-2-[(5-Isoquinolinylsulfonyl)methylamino]-3-oxo-3-(4-phenyl-1-piperazinyl)propyl]phenyl 5-isoquinolinesulfonate Synonym
- KN 62 Synonym
- [4-[(2S)-2-[Isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 721.86 g/mol | CAS Common Chemistry |
| 721.861 g/mol | RDKit | |
| 721.847 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/KN-62 | CAS Common Chemistry |
| Canonical SMILES | O=C(N1CCN(C=2C=CC=CC2)CC1)C(N(C)S(=O)(=O)C3=CC=CC=4C=NC=CC43)CC5=CC=C(OS(=O)(=O)C6=CC=CC=7C=NC=CC76)C=C5 | CAS Common Chemistry |
| InChI | InChI=1S/C38H35N5O6S2/c1-41(50(45,46)36-11-5-7-29-26-39-19-17-33(29)36)35(38(44)43-23-21-42(22-24-43)31-9-3-2-4-10-31)25-28-13-15-32(16-14-28)49-51(47,48)37-12-6-8-30-27-40-20-18-34(30)37/h2-20,26-27,35H,21-25H2,1H3/t35-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RJVLFQBBRSMWHX-DHUJRADRSA-N | CAS Common Chemistry |
| Name | 4-[(2S)-2-[(5-Isoquinolinylsulfonyl)methylamino]-3-oxo-3-(4-phenyl-1-piperazinyl)propyl]phenyl 5-isoquinolinesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 51 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 130.07999999999998 Ų | RDKit |
| 130.08 Ų | RDKit | |
| LogP | 5.131300000000006 | RDKit |
| 5.1313 | RDKit | |
| 5.12 | chempirical lib | |
| Molar Refractivity | 195.41759999999954 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1842 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 721.20287584 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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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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 = 721.86 g/mol. Edit any field — others recompute live.
