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403825-44-5 molecular structure
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1-(4-nitrobenzenesulfonyl)piperazine

ChemBase ID: 26782
Molecular Formular: C10H13N3O4S
Molecular Mass: 271.29292
Monoisotopic Mass: 271.06267691
SMILES and InChIs

SMILES:
S(=O)(=O)(N1CCNCC1)c1ccc([N+](=O)[O-])cc1
Canonical SMILES:
O=S(=O)(c1ccc(cc1)[N+](=O)[O-])N1CCNCC1
InChI:
InChI=1S/C10H13N3O4S/c14-13(15)9-1-3-10(4-2-9)18(16,17)12-7-5-11-6-8-12/h1-4,11H,5-8H2
InChIKey:
LIZLJILNEOVKMR-UHFFFAOYSA-N

Cite this record

CBID:26782 http://www.chembase.cn/molecule-26782.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-nitrobenzenesulfonyl)piperazine
IUPAC Traditional name
1-(4-nitrobenzenesulfonyl)piperazine
Synonyms
1-[(4-Nitrophenyl)sulfonyl]piperazine
CAS Number
403825-44-5
MDL Number
MFCD04059504
PubChem SID
160990089
PubChem CID
2410357

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2410357 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.2309601  LogD (pH = 7.4) 0.23209378 
Log P 0.43068454  Molar Refractivity 65.0852 cm3
Polarizability 25.734684 Å3 Polar Surface Area 92.55 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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