Home > Compound List > Compound details
357647-98-4 molecular structure
click picture or here to close

1-(4-bromophenyl)-4-methanesulfonylpiperazine

ChemBase ID: 290442
Molecular Formular: C11H15BrN2O2S
Molecular Mass: 319.218
Monoisotopic Mass: 318.00376073
SMILES and InChIs

SMILES:
O=S(=O)(N1CCN(c2ccc(Br)cc2)CC1)C
Canonical SMILES:
Brc1ccc(cc1)N1CCN(CC1)S(=O)(=O)C
InChI:
InChI=1S/C11H15BrN2O2S/c1-17(15,16)14-8-6-13(7-9-14)11-4-2-10(12)3-5-11/h2-5H,6-9H2,1H3
InChIKey:
OYUQGGGGXSYBPY-UHFFFAOYSA-N

Cite this record

CBID:290442 http://www.chembase.cn/molecule-290442.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-bromophenyl)-4-methanesulfonylpiperazine
IUPAC Traditional name
1-(4-bromophenyl)-4-methanesulfonylpiperazine
Synonyms
1-(4-Bromophenyl)-4-(methylsulfonyl)piperazine
CAS Number
357647-98-4
PubChem SID
180675973
PubChem CID
21919384

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229485 Please log in.
Data Source Data ID
PubChem 21919384 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4189637  LogD (pH = 7.4) 1.4190934 
Log P 1.419095  Molar Refractivity 72.0317 cm3
Polarizability 28.131847 Å3 Polar Surface Area 40.62 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle