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USP28-IN-3

CAT: 0607-BA3911-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA3911-1Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2931509-14-5
Form
A solid
Molecular Formula
C23H20Cl2N2O3S
Molecular Weight
475.39
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Usp28-IN-3
CAS Number2931509-14-5
PubChem CID168355497
IUPAC Name2-chloro-N-[4-chloro-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-4-methylsulfonylbenzamide
Molecular FormulaC23H20Cl2N2O3S
Molecular Weight475.4
XLogP4.3
Topological Polar Surface Area83.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity744
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)C(=O)NC2=CC(=C(C=C2)Cl)C3=CC4=C(CNCC4)C=C3)Cl
InChI
InChI=1S/C23H20Cl2N2O3S/c1-31(29,30)18-5-6-19(22(25)12-18)23(28)27-17-4-7-21(24)20(11-17)15-2-3-16-13-26-9-8-14(16)10-15/h2-7,10-12,26H,8-9,13H2,1H3,(H,27,28)
InChIKey
CSUMERAOZKVEGF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Usp28-IN-3
CAS: 2931509-14-5
CID: 168355497
Formula: C23H20Cl2N2O3S
MW: 475.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight475.4
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass474.0571691
Monoisotopic Mass474.0571691
Topological Polar Surface Area83.7 Ų
Heavy Atom Count31
Formal Charge0
Complexity744
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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