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KN-62

CAT: 0127-BUP03323-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP03323-02Size:5 mg
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CAS Number
127191-97-3
Purity
=98%
Smiles
O=C([C@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)NCS(=O)(=O)c1cccc2cnccc12)N1CCN(CC1)c1ccccc1

Chemical Information

4-((2S)-2-((5-Isoquinolinylsulfonyl)methylamino)-3-oxo-3-(4-phenyl-1-piperazinyl)propyl)phenyl 5-isoquinolinesulfonate

5-isoquinolinesulfonic acid [4-[(2S)-2-[5-isoquinolinylsulfonyl(methyl)amino]-3-oxo-3-(4-phenyl-1-piperazinyl)propyl]phenyl] ester is a member of piperazines.

CAS Number127191-97-3
PubChem CID5312126
IUPAC Name[4-[(2S)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
Molecular FormulaC38H35N5O6S2
Molecular Weight721.8
XLogP5.6
Topological Polar Surface Area147
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Heavy Atom Count51
Formal Charge0
Complexity1370
SMILES
CN([C@@H](CC1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC3=C2C=CN=C3)C(=O)N4CCN(CC4)C5=CC=CC=C5)S(=O)(=O)C6=CC=CC7=C6C=CN=C7
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
InChIKey
RJVLFQBBRSMWHX-DHUJRADRSA-N
Chemical Structure
2D Structure
2D structure of 4-((2S)-2-((5-Isoquinolinylsulfonyl)methylamino)-3-oxo-3-(4-phenyl-1-piperazinyl)propyl)phenyl 5-isoquinolinesulfonate
CAS: 127191-97-3
CID: 5312126
Formula: C38H35N5O6S2
MW: 721.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight721.8
XLogP35.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count10
Exact Mass721.20287620
Monoisotopic Mass721.20287620
Topological Polar Surface Area147 Ų
Heavy Atom Count51
Formal Charge0
Complexity1370
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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