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400839-43-2 molecular structure
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N-cyclopropyl-2-nitrobenzene-1-sulfonamide

ChemBase ID: 290278
Molecular Formular: C9H10N2O4S
Molecular Mass: 242.2517
Monoisotopic Mass: 242.03612781
SMILES and InChIs

SMILES:
O=S(=O)(c1ccccc1[N+](=O)[O-])NC1CC1
Canonical SMILES:
[O-][N+](=O)c1ccccc1S(=O)(=O)NC1CC1
InChI:
InChI=1S/C9H10N2O4S/c12-11(13)8-3-1-2-4-9(8)16(14,15)10-7-5-6-7/h1-4,7,10H,5-6H2
InChIKey:
PLZDNGPITOUOSM-UHFFFAOYSA-N

Cite this record

CBID:290278 http://www.chembase.cn/molecule-290278.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-cyclopropyl-2-nitrobenzene-1-sulfonamide
IUPAC Traditional name
N-cyclopropyl-2-nitrobenzenesulfonamide
Synonyms
N-Cyclopropyl-2-nitrobenzenesulfonamide
N-Cyclopropyl-2-nitrobenzenesulfonamide
CAS Number
400839-43-2
MDL Number
MFCD00458271
PubChem SID
180675809
PubChem CID
796630

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 796630 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.536599  H Acceptors
H Donor LogD (pH = 5.5) 1.2081479 
LogD (pH = 7.4) 1.1814975  Log P 1.2085013 
Molar Refractivity 56.6443 cm3 Polarizability 22.38987 Å3
Polar Surface Area 89.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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