chempirical

Kn-62

C38H35N5O6S2CAS 127191-97-3721.85 g/mol

Open in Covalent MOL file
NOSOONONNSOON
AmideSulfonamideSulfonate esterTertiary amine

Properties

Molecular formula
C38H35N5O6S2
Molar mass
721.85 g/mol
Exact mass
721.2029 Da
logP
5.13Crippen estimate
Polar surface area
130.1 Ų
H-bond donors / acceptors
0 / 9
Rotatable bonds
10
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
127191-97-3
SMILES
CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIKey
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

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Names and synonyms

5 names
  • 5-Isoquinolinesulfonic acid, 4-[(2S)-2-[(5-isoquinolinylsulfonyl)methylamino]-3-oxo-3-(4-phenyl-1-piperazinyl)propyl]phenyl ester
  • 5-Isoquinolinesulfonic acid, 4-[2-[(5-isoquinolinylsulfonyl)methylamino]-3-oxo-3-(4-phenyl-1-piperazinyl)propyl]phenyl ester, (S)-
  • 4-[(2S)-2-[(5-Isoquinolinylsulfonyl)methylamino]-3-oxo-3-(4-phenyl-1-piperazinyl)propyl]phenyl 5-isoquinolinesulfonate
  • KN 62
  • [4-[(2S)-2-[Isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate

Work with Kn-62

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Fasudil hydrochloride105628-07-737 % similar H 7 Dihydrochloride108930-17-237 % similar 5-Isoquinolinesulfonyl chloride84468-15-532 % similar 5-Isoquinolinesulfonic acid27655-40-930 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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