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3-[(1H-imidazol-2-ylmethyl)(methyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
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ChemBase ID:
605283
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Molecular Formular:
C14H15F3N4O3S
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Molecular Mass:
376.3541096
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Monoisotopic Mass:
376.08169602
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SMILES and InChIs
SMILES:
S(=O)(=O)(N(Cc1ncc[nH]1)C)c1cc(C(=O)NCC(F)(F)F)ccc1
Canonical SMILES:
O=C(c1cccc(c1)S(=O)(=O)N(Cc1ncc[nH]1)C)NCC(F)(F)F
InChI:
InChI=1S/C14H15F3N4O3S/c1-21(8-12-18-5-6-19-12)25(23,24)11-4-2-3-10(7-11)13(22)20-9-14(15,16)17/h2-7H,8-9H2,1H3,(H,18,19)(H,20,22)
InChIKey:
CFFYRAMXZZPNCH-UHFFFAOYSA-N
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Cite this record
CBID:605283 http://www.chembase.cn/molecule-605283.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
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IUPAC name
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3-[(1H-imidazol-2-ylmethyl)(methyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
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IUPAC Traditional name
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3-[(1H-imidazol-2-ylmethyl)(methyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
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Synonyms
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3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]sulfonyl}-N-(2,2,2-trifluoroethyl)benzamide
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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)
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Acid pKa
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12.564372
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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0.115886845
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LogD (pH = 7.4)
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0.7115976
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Log P
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0.73521084
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Molar Refractivity
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84.3289 cm3
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Polarizability
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31.744755 Å3
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Polar Surface Area
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95.16 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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1.58
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LOG S
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-3.29
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Polar Surface Area
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95.16 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent