Home > Compound List > Compound details
1154310-76-5 molecular structure
click picture or here to close

2-[4-(2-aminobenzenesulfonyl)piperazin-1-yl]ethan-1-ol

ChemBase ID: 66944
Molecular Formular: C12H19N3O3S
Molecular Mass: 285.36256
Monoisotopic Mass: 285.11471248
SMILES and InChIs

SMILES:
C(CN1CCN(CC1)S(=O)(=O)c1c(cccc1)N)O
Canonical SMILES:
OCCN1CCN(CC1)S(=O)(=O)c1ccccc1N
InChI:
InChI=1S/C12H19N3O3S/c13-11-3-1-2-4-12(11)19(17,18)15-7-5-14(6-8-15)9-10-16/h1-4,16H,5-10,13H2
InChIKey:
RYQJSZOSQSLRNR-UHFFFAOYSA-N

Cite this record

CBID:66944 http://www.chembase.cn/molecule-66944.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(2-aminobenzenesulfonyl)piperazin-1-yl]ethan-1-ol
IUPAC Traditional name
2-[4-(2-aminobenzenesulfonyl)piperazin-1-yl]ethanol
Synonyms
2-[4-(2-Aminobenzenesulfonyl)piperazin-1-yl]ethanol
2-[4-(2-Aminobenzenesulfonyl)-piperazin-1-yl]ethanol
CAS Number
1154310-76-5
MDL Number
MFCD09909717
PubChem SID
162032680
PubChem CID
43501318

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.593096  H Acceptors
H Donor LogD (pH = 5.5) -1.1774372 
LogD (pH = 7.4) -0.6582442  Log P -0.64527965 
Molar Refractivity 75.0521 cm3 Polarizability 29.244793 Å3
Polar Surface Area 86.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% 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