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1-(2,6-difluorobenzenesulfonyl)-2-(furan-2-yl)azepane

ChemBase ID: 323781
Molecular Formular: C16H17F2NO3S
Molecular Mass: 341.3728864
Monoisotopic Mass: 341.08972085
SMILES and InChIs

SMILES:
S(=O)(=O)(N1C(c2occc2)CCCCC1)c1c(F)cccc1F
Canonical SMILES:
Fc1cccc(c1S(=O)(=O)N1CCCCCC1c1ccco1)F
InChI:
InChI=1S/C16H17F2NO3S/c17-12-6-4-7-13(18)16(12)23(20,21)19-10-3-1-2-8-14(19)15-9-5-11-22-15/h4-7,9,11,14H,1-3,8,10H2
InChIKey:
XWMVJAZJSKFYLY-UHFFFAOYSA-N

Cite this record

CBID:323781 http://www.chembase.cn/molecule-323781.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,6-difluorobenzenesulfonyl)-2-(furan-2-yl)azepane
IUPAC Traditional name
1-(2,6-difluorobenzenesulfonyl)-2-(furan-2-yl)azepane
Synonyms
1-[(2,6-difluorophenyl)sulfonyl]-2-(2-furyl)azepane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11481620 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)
H Acceptors H Donor
LogD (pH = 5.5) 3.4514542  LogD (pH = 7.4) 3.4514542 
Log P 3.4514542  Molar Refractivity 81.8588 cm3
Polarizability 31.850668 Å3 Polar Surface Area 50.52 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.36  LOG S -4.56 
Polar Surface Area 50.52 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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