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N-{2-[(3-{[(4-fluoro-3-methoxyphenyl)methyl]amino}-5-[(2-methylphenyl)sulfamoyl]phenyl)formamido]ethyl}acetamide

ChemBase ID: 320229
Molecular Formular: C26H29FN4O5S
Molecular Mass: 528.5956632
Monoisotopic Mass: 528.18426927
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

Cite this record

CBID:320229 http://www.chembase.cn/molecule-320229.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{2-[(3-{[(4-fluoro-3-methoxyphenyl)methyl]amino}-5-[(2-methylphenyl)sulfamoyl]phenyl)formamido]ethyl}acetamide
IUPAC Traditional name
N-{2-[(3-{[(4-fluoro-3-methoxyphenyl)methyl]amino}-5-[(2-methylphenyl)sulfamoyl]phenyl)formamido]ethyl}acetamide
Synonyms
N-[2-(acetylamino)ethyl]-3-[(4-fluoro-3-methoxybenzyl)amino]-5-{[(2-methylphenyl)amino]sulfonyl}benzamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Polarizability 53.179253 Å3 Polar Surface Area 125.63 Å2
Rotatable Bonds 10  Lipinski's Rule of Five false 
Acid pKa 7.7198567  H Acceptors
H Donor LogD (pH = 5.5) 2.2503943 
LogD (pH = 7.4) 2.1059742  Log P 2.2527936 
Molar Refractivity 140.7861 cm3
Polar Surface Area 125.63 Å2 Rotatable Bonds
H Acceptors H Donor
Log P 2.27  LOG S -5.49 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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