4-Nitrososulfamethoxazol (CHEM043771)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:15:18 UTC
Update Date2016-11-09 01:22:59 UTC
Accession NumberCHEM043771
Identification
Common Name4-Nitrososulfamethoxazol
ClassSmall Molecule
DescriptionA sulfonamide compound having a 4-nitrosophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
4-NitrososulfamethoxazoleChEBI
N-(5-Methyl-3-isoxazolyl)-4-nitrosobenzenesulfonamideChEBI
Nitroso sulphamethoxazoleChEBI
SMX-NOChEBI
4-NitrososulphamethoxazoleGenerator
N-(5-Methyl-3-isoxazolyl)-4-nitrosobenzenesulphonamideGenerator
Nitroso sulfamethoxazoleGenerator
NitrososulphamethoxazoleGenerator
N-(5-Methyl-1,2-oxazol-3-yl)-4-nitrosobenzene-1-sulphonamideGenerator
Chemical FormulaC10H9N3O4S
Average Molecular Mass267.261 g/mol
Monoisotopic Mass267.031 g/mol
CAS Registry Number131549-85-4
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-4-nitrosobenzene-1-sulfonamide
Traditional Namesmx-NO
SMILESCC1=CC(NS(=O)(=O)C2=CC=C(C=C2)N=O)=NO1
InChI IdentifierInChI=1S/C10H9N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6H,1H3,(H,12,13)
InChI KeyGHNQGDUYHCZZPT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentBenzenesulfonamides
Alternative Parents
Substituents
  • Benzenesulfonamide
  • Benzenesulfonyl group
  • Organosulfonic acid amide
  • Imidolactam
  • Azole
  • Isoxazole
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Heteroaromatic compound
  • Sulfonyl
  • Aminosulfonyl compound
  • Organic nitroso compound
  • C-nitroso compound
  • Oxacycle
  • Azacycle
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Organopnictogen compound
  • Organosulfur compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.42 g/LALOGPS
logP1.26ALOGPS
logP1.7ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)5.74ChemAxon
pKa (Strongest Basic)0.71ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area101.63 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity65.37 m³·mol⁻¹ChemAxon
Polarizability24.64 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052v-9130000000-d918a5138438c84b2084Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1590000000-e0462a603a3d07785ab8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-9410000000-0c5c6bad248e20229842Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-316f9ffbd4978729f34cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-dc7f7ecfdf66439a5540Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-4090000000-5928f3faba1f0c223212Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000m-9200000000-1d57332c78adda46beb9Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0061211
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID53017
PubChem Compound ID125483
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10217534
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=10843725
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=11153075
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=11350866
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=12181439
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=12676884
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=15588915
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=15664433
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=16473451
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=17442935
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=18334600
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=19358516
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=20221587
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=22342371
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=25851465
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=9262343