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1024448-59-6 molecular structure
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1-benzyl-4-(4-chloro-2-nitrobenzenesulfonyl)piperazine

ChemBase ID: 154102
Molecular Formular: C17H18ClN3O4S
Molecular Mass: 395.86052
Monoisotopic Mass: 395.07065475
SMILES and InChIs

SMILES:
c1ccc(cc1)CN1CCN(CC1)S(=O)(=O)c1ccc(cc1[N+](=O)[O-])Cl
Canonical SMILES:
Clc1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)N1CCN(CC1)Cc1ccccc1
InChI:
InChI=1S/C17H18ClN3O4S/c18-15-6-7-17(16(12-15)21(22)23)26(24,25)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKey:
ZNLVYSJQUMALEO-UHFFFAOYSA-N

Cite this record

CBID:154102 http://www.chembase.cn/molecule-154102.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-4-(4-chloro-2-nitrobenzenesulfonyl)piperazine
IUPAC Traditional name
1-benzyl-4-(4-chloro-2-nitrobenzenesulfonyl)piperazine
Synonyms
1-(4-Chloro-2-nitrophenyl)sulfonyl-4-benzylpiperazine;
1-[(4-Chloro-2-nitrophenyl)sulfonyl]-4-(phenylmethyl)-piperazine
RN-1747
CAS Number
1024448-59-6
MDL Number
MFCD04154169
PubChem SID
162248241
PubChem CID
5068295

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
R1033 external link Add to cart Please log in.
Data Source Data ID
PubChem 5068295 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5545905  LogD (pH = 7.4) 3.1268244 
Log P 3.1422503  Molar Refractivity 100.8015 cm3
Polarizability 39.007866 Å3 Polar Surface Area 86.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: ≥10 mg/mL expand Show data source
Apperance
light yellow to light tan powder expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
36 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C17H18ClN3O4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - R1033 external link
Biochem/physiol Actions
TRPV4, a close relative of the vanilloid receptor TRPV1, is activated by diverse modalities such as endogenous lipid ligands, hypotonicity, protein kinases and, possibly, mechanical inputs. TRPV4 is a nociceptor playing an important role in inflammatory and neuropathic mechanical hyperalgesia in rodent models apparently specifically activated under pathological conditions.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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