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442124-75-6 molecular structure
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1-(4-fluorobenzenesulfonyl)piperidin-4-amine hydrochloride

ChemBase ID: 50942
Molecular Formular: C11H16ClFN2O2S
Molecular Mass: 294.7733432
Monoisotopic Mass: 294.06050466
SMILES and InChIs

SMILES:
S(=O)(=O)(N1CCC(CC1)N)c1ccc(cc1)F.Cl
Canonical SMILES:
NC1CCN(CC1)S(=O)(=O)c1ccc(cc1)F.Cl
InChI:
InChI=1S/C11H15FN2O2S.ClH/c12-9-1-3-11(4-2-9)17(15,16)14-7-5-10(13)6-8-14;/h1-4,10H,5-8,13H2;1H
InChIKey:
UDCXEMWFJYAHBC-UHFFFAOYSA-N

Cite this record

CBID:50942 http://www.chembase.cn/molecule-50942.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-fluorobenzenesulfonyl)piperidin-4-amine hydrochloride
IUPAC Traditional name
1-(4-fluorobenzenesulfonyl)piperidin-4-amine hydrochloride
Synonyms
1-(4-Fluoro-benzenesulfonyl)-piperidin-4-ylamine hydrochloride
CAS Number
442124-75-6
MDL Number
MFCD08690155
PubChem SID
162055705
PubChem CID
53400929

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 53400929 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.6372492  LogD (pH = 7.4) -2.066917 
Log P 0.38050845  Molar Refractivity 63.6075 cm3
Polarizability 25.323116 Å3 Polar Surface Area 63.4 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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