N-(4-{[3-(dimethylamino)propyl]sulfamoyl}phenyl)-2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanamide (CED0140164)

Record Information
Version1.0
Creation Date2016-06-03 12:24:56 UTC
Update Date2026-08-30 14:00:45 UTC
Accession NumberCHEM044608
Identification
Common NameN-(4-{[3-(dimethylamino)propyl]sulfamoyl}phenyl)-2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanamide
ClassSmall Molecule
Description
N-(4-{[3-(dimethylamino)propyl]sulfamoyl}phenyl)-2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanamide belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 520.56 g/mol, N-(4-{[3-(dimethylamino)propyl]sulfamoyl}phenyl)-2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanamide is a heavy molecule. It is characterized by the chemical formula C22H28N6O7S. This compound has been identified in or released from 19 recorded sources. Within aquatic systems and sediments, it is found in groundwater, surface water, seawater, and freshwater. It is also present in drinking water and water supply sources, including drinking water, tap water, bottled water, and desalinated water. In the sector of wastewater, sanitation, and biosolids, the compound appears in industrial wastewater, wastewater treatment effluent, mine wastewater, and unspecified wastewater. Further occurrences are recorded in appliances, HVAC, and refrigerants, specifically in water coolers and water heaters. Additionally, it is found in marine, shipping, and aquaculture environments in ballast water and bilge water, and in agriculture and land management via irrigation water, as well as two other sectors. Recorded routes of exposure for this substance include inhalation, oral ingestion, and touch.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
N-(4-{[3-(dimethylamino)propyl]sulphamoyl}phenyl)-2-[2-(2-methoxy-4-nitrophenyl)diazen-1-yl]-3-oxobutanamideGenerator
Chemical FormulaC22H28N6O7S
Average Molecular Mass520.560 g/mol
Monoisotopic Mass520.174 g/mol
CAS Registry Number1065519-44-9
IUPAC NameN-(4-{[3-(dimethylamino)propyl]sulfamoyl}phenyl)-2-[2-(2-methoxy-4-nitrophenyl)diazen-1-yl]-3-oxobutanamide
Traditional NameN-(4-{[3-(dimethylamino)propyl]sulfamoyl}phenyl)-2-[2-(2-methoxy-4-nitrophenyl)diazen-1-yl]-3-oxobutanamide
SMILESCOC1=C(C=CC(=C1)N(=O)=O)N=NC(C(C)=O)C(=O)NC1=CC=C(C=C1)S(=O)(=O)NCCCN(C)C
InChI IdentifierInChI=1S/C22H28N6O7S/c1-15(29)21(26-25-19-11-8-17(28(31)32)14-20(19)35-4)22(30)24-16-6-9-18(10-7-16)36(33,34)23-12-5-13-27(2)3/h6-11,14,21,23H,5,12-13H2,1-4H3,(H,24,30)
InChI KeyMQLUSMUCKZNBBC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Cinnamic acid or derivatives
  • Cinnamic acid ester
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Fatty acid ester
  • Fatty acyl
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Ether
  • Monocarboxylic acid or derivatives
  • Carbonitrile
  • Nitrile
  • Organic oxygen compound
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.02 g/LALOGPS
logP2.46ALOGPS
logP1.96ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)10.26ChemAxon
pKa (Strongest Basic)9.25ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area175.35 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity136.21 m³·mol⁻¹ChemAxon
Polarizability52.62 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00dr-4141390000-fd8bc8cb745996e7ca45Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-9220100000-80c7774e0c8b25f49caeNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000l-9110000000-1404600d1da00a9d40f3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0gb9-0212090000-4b2d497d08c2753a4ae3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05r0-0152920000-4184a62ae21ccb54058cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ab9-6960000000-658715869254fd5b42aaNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
6504.0Log mg/kg[3700:12000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureNH(3)-dependent NAD(+) synthetaseQ81RP3Bacillus anthracisPredicted (SEA)12.1445
Click to view 3D structureSodium-dependent organic anion transporterQ3KNW5HumansPredicted (SEA)17.4382
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)711.62
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)1130.37
Click to view 3D structureRas-related C3 botulinum toxin substrate 1P63001Mus musculusPredicted (SEA)31.3732
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)746.107
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)840.849
Collagenase 3 structureClick to view 3D structureCollagenase 3P45452HumansPredicted (SEA)679.39
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)1738.76
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)803.17
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)579.899
5-hydroxytryptamine receptor 7 structureClick to view 3D structure5-hydroxytryptamine receptor 7P34969HumansPredicted (SEA)1152.79
5-hydroxytryptamine receptor 6 structureClick to view 3D structure5-hydroxytryptamine receptor 6P50406HumansPredicted (SEA)1135.28
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)782.385
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)1874.45
Neutrophil collagenase structureClick to view 3D structureNeutrophil collagenaseP22894HumansPredicted (SEA)650.041
Matrilysin structureClick to view 3D structureMatrilysinP09237HumansPredicted (SEA)521.668
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)665.533
Stromelysin-1 structureClick to view 3D structureStromelysin-1P08254HumansPredicted (SEA)809.71
Macrophage metalloelastase structureClick to view 3D structureMacrophage metalloelastaseP39900HumansPredicted (SEA)734.118
Disintegrin and metalloproteinase domain-containing protein 17 structureClick to view 3D structureDisintegrin and metalloproteinase domain-containing protein 17P78536HumansPredicted (SEA)646.927
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)2595.88
Click to view 3D structureCarbonic anhydrase 4Q95323Bos taurusPredicted (SEA)219.223
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)1656.09
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)1534.72
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
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 IDNot Available
PubChem Compound ID91997932
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References