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849924-88-5 molecular structure
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1-(2-fluoro-4-methanesulfonylphenyl)-1,4-diazepane

ChemBase ID: 15521
Molecular Formular: C12H17FN2O2S
Molecular Mass: 272.3389832
Monoisotopic Mass: 272.09947701
SMILES and InChIs

SMILES:
N1(CCNCCC1)c1c(cc(cc1)S(=O)(=O)C)F
Canonical SMILES:
Fc1cc(ccc1N1CCNCCC1)S(=O)(=O)C
InChI:
InChI=1S/C12H17FN2O2S/c1-18(16,17)10-3-4-12(11(13)9-10)15-7-2-5-14-6-8-15/h3-4,9,14H,2,5-8H2,1H3
InChIKey:
APBOURYCDZUNHD-UHFFFAOYSA-N

Cite this record

CBID:15521 http://www.chembase.cn/molecule-15521.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-fluoro-4-methanesulfonylphenyl)-1,4-diazepane
IUPAC Traditional name
1-(2-fluoro-4-methanesulfonylphenyl)-1,4-diazepane
Synonyms
4-(1,4-Diazepan-1-yl)-3-fluorophenyl methyl sulphone
1-[2-Fluoro-4-(methylsulphonyl)phenyl]-1,4-diazepane
1-[2-Fluoro-4-(methylsulphonyl)phenyl]homopiperazine
1-[2-Fluoro-4-(methylsulfonyl)phenyl]-1,4-diazepane
CAS Number
849924-88-5
MDL Number
MFCD06800757
PubChem SID
160978828
PubChem CID
2783386

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2783386 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.730228  H Acceptors
H Donor LogD (pH = 5.5) -2.5602486 
LogD (pH = 7.4) -1.3556066  Log P 0.5883315 
Molar Refractivity 70.3274 cm3 Polarizability 27.15722 Å3
Polar Surface Area 49.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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