Mibampator

Base Information

• Chemical Name: Mibampator
• CAS No.: 375345-95-2
• Molecular Formula: C21H30N2O4S2
• Molecular Weight: 438.612
• UNII: A9V5BW73UU
• DSSTox Substance ID: DTXSID20190977
• Nikkaji Number: J3.560.858C
• Wikipedia: Mibampator
• NCI Thesaurus Code: C174617
• Pharos Ligand ID: YRV9QLZP7PMQ
• Metabolomics Workbench ID: 153657
• ChEMBL ID: CHEMBL1277001
• Mol file: 375345-95-2.mol

Synonyms:LY 451395;LY-451395;LY451395;N-((2-(4'-(2-(methylsulfonyl)amino)ethyl)(1,1'-biphenyl)-4-yl)propyl)-2-propanesulfonamide

Chemical Property of Mibampator

Chemical Property:

• Boiling Point: 609.4±65.0 °C(Predicted)
• PKA: 11.05±0.40(Predicted)
• PSA: 109.10000
• Density: 1.205±0.06 g/cm3(Predicted)
• LogP: 5.82000
• Solubility.: Soluble in DMSO
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 438.16469979
• Heavy Atom Count: 29
• Complexity: 679

Purity/Quality:

99% ^*data from raw suppliers

LY451395 >98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)S(=O)(=O)NCC(C)C1=CC=C(C=C1)C2=CC=C(C=C2)CCNS(=O)(=O)C
• Isomeric SMILES: C[C@@H](CNS(=O)(=O)C(C)C)C1=CC=C(C=C1)C2=CC=C(C=C2)CCNS(=O)(=O)C
• Recent ClinicalTrials: Treatment for Aggression and Agitation in Patients With Alzheimer's Disease

Technology Process of Mibampator

There total 26 articles about Mibampator which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 93.0%

propane-2-sulfonic acid (2-(4-iodophenyl)propyl)amide (375345-98-5) + [4-[2-[(methylsulfonyl)amino]ethyl]phenyl]boronic acid (375346-00-2) → {(2R)-2-[4-(4-{2-[(methylsulfonyl)amino]ethyl}phenyl)phenyl]-propyl}[(methylethyl)sulfonyl]amine (375345-95-2)

Guidance literature:

With potassium formate; potassium carbonate; palladium; In propan-1-ol; water; at 24 - 90 ℃; for 8h; Inert atmosphere;

DOI:10.1021/op060180i

Reference yield: 81.1%

propane-2-sulfonic acid (2-(4-iodophenyl)propyl)amide (375345-98-5) + [4-[2-[(methylsulfonyl)amino]ethyl]phenyl]boronic acid (375346-00-2) → {(2R)-2-[4-(4-{2-[(methylsulfonyl)amino]ethyl}phenyl)phenyl]-propyl}[(methylethyl)sulfonyl]amine (375345-95-2) + N,N'-([1,1'-biphenyl]-4,4'-diyldi-2,1-ethanediyl)-bis-methanesulfonamide (516491-32-0) + ((2R)-2-{4-[4-((1R)-1-methyl-2-{[(methylethyl)sulfonyl]amino}ethyl)phenyl]phenyl}propyl)[(methylethyl)sulfonyl]amine

Guidance literature:

With potassium formate; In water; pH=8;

propane-2-sulfonic acid (2-(4-iodophenyl)propyl)amide; [4-[2-[(methylsulfonyl)amino]ethyl]phenyl]boronic acid; With propan-1-ol; potassium carbonate; In water; for 0.716667h; under 10 Torr; Under nitrogen;

palladium; for 16h; Heating / reflux; Under nitrogen;

Reference yield: 75.7%

N-carbamic acid tert-butyl ester-N-methanesulfonamide-N-phenethyl-4-boronic acid (344462-93-7) + propane-2-sulfonic acid (2-(4-iodophenyl)propyl)amide (375345-98-5) → {(2R)-2-[4-(4-{2-[(methylsulfonyl)amino]ethyl}phenyl)phenyl]-propyl}[(methylethyl)sulfonyl]amine (375345-95-2) + palladium (7440-05-3)

Guidance literature:

With propan-1-ol; potassium carbonate; palladium diacetate; In water; at 87 ℃; for 20h; Heating / reflux;

upstream raw materials:

propane-2-sulfonic acid (2-(4-iodophenyl)propyl)amide

[4-[2-[(methylsulfonyl)amino]ethyl]phenyl]boronic acid

N-carbamic acid tert-butyl ester-N-methanesulfonamide-N-phenethyl-4-boronic acid

N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-phenyl]ethyl]methanesulfonamide

Refernces

• 1、 -. "Sulfonamide derivatives". Page 8-12. . Retrieved 2010/02/05.
• 2、 -. "Process for preparing biphenyl compounds". . . Retrieved 2008/06/13.