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115256-11-6 molecular structure
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N-[4-(2-{[2-(4-methanesulfonamidophenoxy)ethyl](methyl)amino}ethyl)phenyl]methanesulfonamide

ChemBase ID: 89
Molecular Formular: C19H27N3O5S2
Molecular Mass: 441.56478
Monoisotopic Mass: 441.13921298
SMILES and InChIs

SMILES:
S(=O)(=O)(Nc1ccc(CCN(CCOc2ccc(NS(=O)(=O)C)cc2)C)cc1)C
Canonical SMILES:
CN(CCc1ccc(cc1)NS(=O)(=O)C)CCOc1ccc(cc1)NS(=O)(=O)C
InChI:
InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3
InChIKey:
IXTMWRCNAAVVAI-UHFFFAOYSA-N

Cite this record

CBID:89 http://www.chembase.cn/molecule-89.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[4-(2-{[2-(4-methanesulfonamidophenoxy)ethyl](methyl)amino}ethyl)phenyl]methanesulfonamide
IUPAC Traditional name
N-[4-(2-{[2-(4-methanesulfonamidophenoxy)ethyl](methyl)amino}ethyl)phenyl]methanesulfonamide
Brand Name
Dofetilida
Tikosyn
Synonyms
Dofetilida [INN-Spanish]
Dofetilidum [INN-Latin]
Dofetilide
Tikosyn
UK68798
N-[4-[2-[Methyl[2-[4-[(methylsulfonyl)amino]phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide
UK-68798
Dofetilide
CAS Number
115256-11-6
MDL Number
MFCD00869707
PubChem SID
160963552
46509127
PubChem CID
71329

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 10.145184  H Acceptors
H Donor LogD (pH = 5.5) -2.6246078 
LogD (pH = 7.4) -1.0490478  Log P 0.23791575 
Molar Refractivity 113.2743 cm3 Polarizability 45.58207 Å3
Polar Surface Area 104.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 2.17  LOG S -4.35 
Solubility (Water) 1.98e-02 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: >20 mg/mL expand Show data source
Apperance
white to off-white powder expand Show data source
Hydrophobicity(logP)
2.1 expand Show data source
Storage Condition
-20°C expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
nwg expand Show data source
Risk Statements
61-48/22-51 expand Show data source
Safety Statements
53-22-36-57