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2-chloro-N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}propanamide
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ChemBase ID:
72353
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Molecular Formular:
C15H17ClN4O3S
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Molecular Mass:
368.83848
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Monoisotopic Mass:
368.0709891
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SMILES and InChIs
SMILES:
S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)C(Cl)C)cc1
Canonical SMILES:
O=C(C(Cl)C)Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C
InChI:
InChI=1S/C15H17ClN4O3S/c1-9-8-10(2)18-15(17-9)20-24(22,23)13-6-4-12(5-7-13)19-14(21)11(3)16/h4-8,11H,1-3H3,(H,19,21)(H,17,18,20)
InChIKey:
DHKFHTHGZNGJSY-UHFFFAOYSA-N
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Cite this record
CBID:72353 http://www.chembase.cn/molecule-72353.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-chloro-N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}propanamide
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IUPAC Traditional name
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2-chloro-N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}propanamide
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Synonyms
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2-Chloro-N-(4-{[(4,6-dimethylpyrimidin-2-yl)amino]sulfonyl}phenyl)propanamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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6.884211
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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1.8072003
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LogD (pH = 7.4)
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1.3293439
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Log P
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1.8227456
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Molar Refractivity
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92.7936 cm3
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Polarizability
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35.57812 Å3
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Polar Surface Area
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101.05 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
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IRRITANT
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Show
data source
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MSDS Link
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PATENTS
PATENTS
PubChem Patent
Google Patent