ContaminantDB: N4-Acetyl-Sulfamethazin

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:19:32 UTC

Update Date

2016-11-09 01:23:00 UTC

Accession Number

CHEM043833

Identification

Common Name

N4-Acetyl-Sulfamethazin

Class

Small Molecule

Description

A sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a 4,6-dimethyl-pyrimidin-2-yl group at the nitrogen atom. It is a metabolite of the antibiotic sulfamethazine.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Acetylamino-N-(4,6-dimethyl-pyrimidin-2-yl)-benzenesulfonamide	ChEBI
4-Acetylamino-N-(4,6-dimethyl-pyrimidin-2-yl)-benzenesulphonamide	Generator
N(4)-Acetylsulphamethazine	Generator
NA-SMT CPD	HMDB
N4-Acetylsulfamethazine	HMDB
N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}ethanimidate	HMDB
N-{4-[(4,6-dimethylpyrimidin-2-yl)sulphamoyl]phenyl}ethanimidate	HMDB
N-{4-[(4,6-dimethylpyrimidin-2-yl)sulphamoyl]phenyl}ethanimidic acid	HMDB

Chemical Formula

C₁₄H₁₆N₄O₃S

Average Molecular Mass

320.370 g/mol

Monoisotopic Mass

320.094 g/mol

CAS Registry Number

100-90-3

IUPAC Name

N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}ethanimidic acid

Traditional Name

N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}ethanimidic acid

SMILES

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

InChI Identifier

InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)

InChI Key

LJKAKWDUZRJNPJ-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

Benzenesulfonamide
Benzenesulfonyl group
Pyrimidine
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Heteroaromatic compound
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Carboximidic acid
Carboximidic acid derivative
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

sulfonamide (CHEBI:83457 )
pyrimidines (CHEBI:83457 )
acetamides (CHEBI:83457 )

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	0.062 g/L	ALOGPS
logP	1.66	ALOGPS
logP	1.44	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	4.62	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	84.3 m³·mol⁻¹	ChemAxon
Polarizability	32.51 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	splash10-00fr-3941000000-7fbe3e4ef9248f4b811e	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 - 45V, Negative	splash10-001i-0900000000-369fdd63415c9fe25e5b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0009000000-8ec7d17247df6b7250dc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-0ab9-1900000000-279080f1bc537115cfa5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0329000000-c4e125ad7bea93fb3bf3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-0a4i-2900000000-68359579478ad27f8d50	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-05ai-0900000000-b058dea65a1894aa7c17	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-053r-0900000000-8fe2c091221cc0d86f54	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0089-0940000000-5b9f222a5906cefc997e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0159-0719000000-b53b67baa72200de3391	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-014i-0009000000-f97e822fdf553e9ef5b5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-001i-0900000000-925cdf307198c2a13c23	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0fl0-0940000000-8177a79dbf94d6835ce7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-000i-0910000000-995a2165889bb0381083	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-014i-0009000000-24bb108c13c2fbd26bda	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-001i-0910000000-cad8bc6ae82be5e8718e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0230-0940000000-9c328a707622218db303	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-00lr-0918000000-fd5235777919f18e19ac	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0089-0940000000-1e1560d489797d03c6e4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-05gr-0910000000-4c4ad5bc8309c8681af0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00fr-0298000000-191a126fd2141a0bb7ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05di-0961000000-6ccef861643ec4b39bdc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02u0-9800000000-0f8ebf4ad473aa2855c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0019000000-05395c121d12886aecb1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00or-1297000000-eb412a59217481296804	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-2900000000-5c40bcfb226452a50a86	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

HMDB0244280

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

60219

ChEBI ID

83457

PubChem Compound ID

66855

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.

N4-Acetyl-Sulfamethazin (CHEM043833)

Structure for CHEM043833: N4-Acetyl-Sulfamethazin