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2,4-difluoro-N-(oxolan-2-ylmethyl)-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)benzene-1-sulfonamide
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ChemBase ID:
340316
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Molecular Formular:
C25H26F2N2O4S
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Molecular Mass:
488.5467464
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Monoisotopic Mass:
488.15813476
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SMILES and InChIs
SMILES:
S(=O)(=O)(c1c(cc(cc1)F)F)N(CC1OCCC1)Cc1ccc(cc1)OCCc1ncccc1
Canonical SMILES:
Fc1ccc(c(c1)F)S(=O)(=O)N(Cc1ccc(cc1)OCCc1ccccn1)CC1CCCO1
InChI:
InChI=1S/C25H26F2N2O4S/c26-20-8-11-25(24(27)16-20)34(30,31)29(18-23-5-3-14-32-23)17-19-6-9-22(10-7-19)33-15-12-21-4-1-2-13-28-21/h1-2,4,6-11,13,16,23H,3,5,12,14-15,17-18H2
InChIKey:
NOGZUZZMQGRTAZ-UHFFFAOYSA-N
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Cite this record
CBID:340316 http://www.chembase.cn/molecule-340316.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2,4-difluoro-N-(oxolan-2-ylmethyl)-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)benzene-1-sulfonamide
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IUPAC Traditional name
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2,4-difluoro-N-(oxolan-2-ylmethyl)-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)benzenesulfonamide
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Synonyms
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2,4-difluoro-N-{4-[2-(2-pyridinyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)benzenesulfonamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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3.9347517
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LogD (pH = 7.4)
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4.119699
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Log P
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4.122709
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Molar Refractivity
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124.4055 cm3
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Polarizability
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48.570538 Å3
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Polar Surface Area
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68.73 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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0
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Log P
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4.56
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LOG S
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-4.98
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Polar Surface Area
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68.73 Å2
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Rotatable Bonds
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9
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent