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E-4031 dihydrochloride

CAT: 0607-B6862-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-B6862-50Size:50 mg
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Description
A Kv11.1 (hERG) K+ channel blocker
CAS Number
113559-13-0
Product Name Alternative
N-(4-(1-(2-(6-methylpyridin-2-yl)ethyl)piperidine-4-carbonyl)phenyl)methanesulfonamide dihydrochloride
Field of Research
Membrane Transporter Ion Channel Potassium Channel
Purity
0.98
Form
A crystalline solid
Solubility
Soluble in DMSO
Smiles
O=C(C(C=C1)=CC=C1NS(=O)(C)=O)C2CCN(CCC3=NC(C)=CC=C3)CC2.Cl.Cl
Molecular Formula
C21H27N3O3S·2HCl
Molecular Weight
474.44
Shipping Conditions
Blue ice
Storage Conditions
Desiccate at RT.

Chemical Information

E-4031

E-4031 is a sulfonamide.

CAS Number113559-13-0
PubChem CID3185
IUPAC NameN-[4-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide
Molecular FormulaC21H27N3O3S
Molecular Weight401.5
XLogP2.4
Topological Polar Surface Area87.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count28
Formal Charge0
Complexity603
SMILES
CC1=NC(=CC=C1)CCN2CCC(CC2)C(=O)C3=CC=C(C=C3)NS(=O)(=O)C
InChI
InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3
InChIKey
SRUISGSHWFJION-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of E-4031
CAS: 113559-13-0
CID: 3185
Formula: C21H27N3O3S
MW: 401.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight401.5
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass401.17731291
Monoisotopic Mass401.17731291
Topological Polar Surface Area87.8 Ų
Heavy Atom Count28
Formal Charge0
Complexity603
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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