Basic information
- CAS
113558-89-7- Standard SMILES
Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1- InChIKey
SRUISGSHWFJION-UHFFFAOYSA-N- Molecular formula
- C21H27N3O3S
- Average molar mass
- 401.5 g/mol
- Monoisotopic mass
- 401.17731291
Overview
E-4031 is a sulfonamide.
Names & identifiers
- Preferred name
- E-4031
- IUPAC
- N-[4-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide
- English name
- N-[4-[[1-[2-(6-Methyl-2-pyridinyl)ethyl]-4-piperidinyl]carbonyl]phenyl]methanesulfonamide dihydrochloride
- Molecular formula
- C21H27N3O3S
- Molecular weight
- 401.52
Names & synonyms
E-4031E 4031E40311L1K8X5DF9UNII-1L1K8X5DF92-Methyl-6-(2-(4-(4-methylsulfonylamino)benzoylpiperidin-1-yl)ethyl)pyridineDTXSID00150458N-(4-((1-(2-(6-Methyl-2-pyridinyl)ethyl)-4-piperidinyl)carbonyl)phenyl)methanesulfonamiden-[4-[[1-[2-(6-methyl-2-pyridinyl)ethyl]-4-piperidinyl]carbonyl]phenyl]methanesulfonamideN-[4-[1-[2-(6-methyl-2-pyridyl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamideN-(4-(1-(2-(6-methyl-2-pyridyl)ethyl)piperidine-4-carbonyl)phenyl)methanesulfonamideRefChem:136141
Show more names
E-4031 (free base)E-4031 DIHYDROCHLORIDE4'-[[1-[2-(6-METHYL-2-PYRIDINYL)ETHYL]-4-PIPERIDINYL]CARBONYL] METHANESULFONANILIDE, 2HCLMethanesulfonamide, N-[4-[[1-[2-(6-methyl-2-pyridinyl)ethyl]-4-piperidinyl]carbonyl]phenyl]-N-[4-[[1-[2-(6-Methyl-2-pyridinyl)ethyl]-4-piperidinyl]carbonyl]phenyl]methanesulfonamide dihydrochloride
DTXCID9072949690-710-2113559-13-0113558-89-7N-[4-[1-[2-(6-methylpyridin-2-yl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamideMethanesulfonamide, N-(4-((1-(2-(6-methyl-2-pyridinyl)ethyl)-4-piperidinyl)carbonyl)phenyl)-CHEMBL327980N-(4-(1-(2-(6-methylpyridin-2-yl)ethyl)piperidine-4-carbonyl)phenyl)methanesulfonamide
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 87.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 603
Physicochemical properties
- Boiling point
- 561.7 · 561.7±60.0 °C(Predicted)
- Density
- 1.243 · 1.243±0.06 g/cm3(Predicted)
- storage temp.
- RT
- solubility
- Soluble in DMSO (up to 25 mg/ml) or in Water (up to 100 mg/ml).
- form
- White solid.
- pka
- 7.11 · 7.11±0.10(Predicted)
- color
- White
- Stability
- 2 years · Stable for 2 years from date of purchase as supplied. Solutions in DMSO or distilled water may be stored at -20°C for up to 2 months.
- 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
- SMILES
- [S](=O)(=O)(Nc1ccc(cc1)C(=O)C2CCN(CC2)CCc3nc(ccc3)C)C
- FDA UNII
- 1 L1K8X5DF9 · 1L1K8X5DF9
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- WGK Germany
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 1
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Agents used for the treatment or prevention of cardiac arrhythmias. They may affect the polarization-repolarization phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibers. Anti-arrhythmia agents are often classed into four main groups according to their mechanism of action: sodium channel blockade, beta-adrenergic blockade, repolarization prolongation, or calcium channel blockade.
Applications
DescriptionE-4031 (113558-89-7) is a selective hERG potassium channel blocker. Inhibits the rapid delayed-rectifier K+ current (IKr). Class III antiarrhythmic agent. Cell permeable.
UsesE-4031 free base is a selective hERG potassium channel blocker for use in class III anti-arrhythmic studies[1].
Suppliers12 total
咸宁深蓝生物医药研发有限公司18171815831 · [email protected]
上海冬洋生物科技有限公司0512-13601744364 13601744364 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
欧利希（湖北）医药科技有限公司17316404525 17316404525 · [email protected]
MedBio脉铂医药021-69568360 18916172912 · [email protected]
怀化市冰峰化工有限公司0745-2866851 17711757908 · [email protected]
成都思天德生物科技有限公司028-83243028 19136088901 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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