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N-{2-[(3-{[(4-fluoro-3-methoxyphenyl)methyl]amino}-5-[(2-methylphenyl)sulfamoyl]phenyl)formamido]ethyl}acetamide
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ChemBase ID:
320229
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Molecular Formular:
C26H29FN4O5S
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Molecular Mass:
528.5956632
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Monoisotopic Mass:
528.18426927
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SMILES and InChIs
SMILES:
S(=O)(=O)(c1cc(C(=O)NCCNC(=O)C)cc(c1)NCc1cc(c(cc1)F)OC)Nc1c(C)cccc1
Canonical SMILES:
COc1cc(CNc2cc(cc(c2)S(=O)(=O)Nc2ccccc2C)C(=O)NCCNC(=O)C)ccc1F
InChI:
InChI=1S/C26H29FN4O5S/c1-17-6-4-5-7-24(17)31-37(34,35)22-14-20(26(33)29-11-10-28-18(2)32)13-21(15-22)30-16-19-8-9-23(27)25(12-19)36-3/h4-9,12-15,30-31H,10-11,16H2,1-3H3,(H,28,32)(H,29,33)
InChIKey:
OOOFNJYZZQNDPJ-UHFFFAOYSA-N
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Cite this record
CBID:320229 http://www.chembase.cn/molecule-320229.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{2-[(3-{[(4-fluoro-3-methoxyphenyl)methyl]amino}-5-[(2-methylphenyl)sulfamoyl]phenyl)formamido]ethyl}acetamide
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IUPAC Traditional name
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N-{2-[(3-{[(4-fluoro-3-methoxyphenyl)methyl]amino}-5-[(2-methylphenyl)sulfamoyl]phenyl)formamido]ethyl}acetamide
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Synonyms
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N-[2-(acetylamino)ethyl]-3-[(4-fluoro-3-methoxybenzyl)amino]-5-{[(2-methylphenyl)amino]sulfonyl}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)
Polarizability
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53.179253 Å3
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Polar Surface Area
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125.63 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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false
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Acid pKa
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7.7198567
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H Acceptors
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6
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H Donor
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4
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LogD (pH = 5.5)
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2.2503943
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LogD (pH = 7.4)
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2.1059742
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Log P
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2.2527936
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Molar Refractivity
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140.7861 cm3
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Polar Surface Area
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125.63 Å2
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Rotatable Bonds
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9
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H Acceptors
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5
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H Donor
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4
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Log P
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2.27
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LOG S
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-5.49
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent