ContaminantDB: N4-Acetylsulfadiazin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 11:16:47 UTC

Update Date

2016-11-09 01:22:59 UTC

Accession Number

CHEM043793

Identification

Common Name

N4-Acetylsulfadiazin

Class

Small Molecule

Description

A sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a pyrimidin-2-yl group at the nitrogen atom. It is a metabolite of the drug sulfadiazine.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Acetylamino-N-pyrimidin-2-yl-benzenesulfonamide	ChEBI
4-Acetylamino-N-pyrimidin-2-yl-benzenesulphonamide	Generator
N(4)-Acetylsulphadiazine	Generator
N(4)-Acetylsulfadiazine	MeSH

Chemical Formula

C₁₂H₁₂N₄O₃S

Average Molecular Mass

292.310 g/mol

Monoisotopic Mass

292.063 g/mol

CAS Registry Number

127-74-2

IUPAC Name

N-{4-[(pyrimidin-2-yl)sulfamoyl]phenyl}ethanimidic acid

Traditional Name

N-{4-[(pyrimidin-2-yl)sulfamoyl]phenyl}ethanimidic acid

SMILES

CC(O)=NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1

InChI Identifier

InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)

InChI Key

NJIZUWGMNCUKGU-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Acetanilide
Benzenesulfonamide
N-acetylarylamine
Benzenesulfonyl group
Anilide
N-arylamide
Pyrimidine
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Acetamide
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

sulfonamide (CHEBI:83458 )
pyrimidines (CHEBI:83458 )
acetamides (CHEBI:83458 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	0.67	ALOGPS
logP	1.18	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.61	ChemAxon
pKa (Strongest Basic)	0.56	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	104.54 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	75.12 m³·mol⁻¹	ChemAxon
Polarizability	27.84 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9470000000-ffe3388b56c5b23c5e88	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-004i-0390000000-e78ade2eabc0f76c76b1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0007-0950000000-2954807312abd471eea4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-94e9d08f2bf28b4c8c47	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-0006-0090000000-6d797d5f26844fb37190	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-000j-0910000000-5b51b36921b17c62535c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-001i-0900000000-b66e36804f14b6dc6d55	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-001r-0900000000-ddfe8254775ee34e654a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-014i-9300000000-839af2b0ed293eec1eee	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0059-0590000000-f8a6060bf678a7d5a23e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-005c-0290000000-e0046994a7e879242012	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-0059-1890000000-fbf9d4bdb929eb3da12d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-003r-1980000000-e474b6210e14ccbf9df1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-000x-9510000000-4c7f27f2f1db1827c7a6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-000x-9600000000-18b561ed762c11546b8c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-001r-0900000000-f7350aea24a49a2e9259	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-001i-1900000000-cdb859dd90c8fe534f4b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-001i-3920000000-dfbbdba0a22955e5d7ab	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0006-0090000000-06d44ed6d261cab73f3c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-014i-9300000000-b11723b46af26f466468	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0007-0190000000-940af6a81b30602dbc9d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-1490000000-356e1852a5169c82d01c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02u0-9410000000-6d1e4d8ba6dd91214625	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-28ffbe79336159d4b730	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000e-2190000000-e7cdcf20a9881b90c514	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-ef56ce0a430c9ff0d0af	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0244494

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

58478

ChEBI ID

83458

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

N4-Acetylsulfadiazin (CHEM043793)

Structure for CHEM043793: N4-Acetylsulfadiazin