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1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-(2-methanesulfonylethyl)urea

ChemBase ID: 470695
Molecular Formular: C13H17F3N2O4S
Molecular Mass: 354.3452896
Monoisotopic Mass: 354.08611269
SMILES and InChIs

SMILES:
S(=O)(=O)(CCNC(=O)Nc1cc(C(F)(F)F)ccc1OCC)C
Canonical SMILES:
CCOc1ccc(cc1NC(=O)NCCS(=O)(=O)C)C(F)(F)F
InChI:
InChI=1S/C13H17F3N2O4S/c1-3-22-11-5-4-9(13(14,15)16)8-10(11)18-12(19)17-6-7-23(2,20)21/h4-5,8H,3,6-7H2,1-2H3,(H2,17,18,19)
InChIKey:
CKAGICUGLIJTRJ-UHFFFAOYSA-N

Cite this record

CBID:470695 http://www.chembase.cn/molecule-470695.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-(2-methanesulfonylethyl)urea
IUPAC Traditional name
1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-(2-methanesulfonylethyl)urea
Synonyms
N-[2-ethoxy-5-(trifluoromethyl)phenyl]-N'-[2-(methylsulfonyl)ethyl]urea

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 34000620 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.8453865  H Acceptors
H Donor LogD (pH = 5.5) 0.85776424 
LogD (pH = 7.4) 0.85774964  Log P 0.8577644 
Molar Refractivity 79.7473 cm3 Polarizability 29.923954 Å3
Polar Surface Area 84.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.71  LOG S -4.1 
Polar Surface Area 84.5 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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