Sulfaperin (CED0033219)

Record Information

Version

1.0

Creation Date

2016-05-22 07:24:59 UTC

Update Date

2026-08-18 09:04:21 UTC

SynCED ID

CED0033219

Secondary Accession Numbers

CHEM020777

Identification

Common Name

Sulfaperin

Class

Small Molecule

Description

Sulfaperin is an organic compound with the formula C11H12N4O2S and an average molecular weight of 264.30 g/mol. Sulfaperin belongs to the benzenesulfonamides, a subclass of benzene and substituted derivatives within the organic compounds. It is identified as being found in or released from two recorded sources: healthcare, pharmaceuticals & veterinary products (antibiotics) and food, food processing & cookware (fermentation processes for beer). Recorded routes of exposure for this compound include oral and inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(p-Aminobenzenesulfonamido)-5-methylpyrimidine	ChEBI
2-(Sulfanilamido)-5-methylpyrimidine	ChEBI
4-Amino-N-(5-methyl-2-pyrimidinyl)benzenesulfonamide	ChEBI
5-Methylsulfadiazine	ChEBI
Anastaf	ChEBI
Archisulfa	ChEBI
Avissul	ChEBI
Chemiopen	ChEBI
Demosulfan	ChEBI
Durisan	ChEBI
Isosulfamerazine	ChEBI
Methylsulfadiazine	ChEBI
N(1)-(5-Methyl-2-pyrimidinyl)sulfanilamide	ChEBI
Sulfaperina	ChEBI
Sulfaperinum	ChEBI
2-(p-Aminobenzenesulphonamido)-5-methylpyrimidine	Generator
2-(Sulphanilamido)-5-methylpyrimidine	Generator
4-Amino-N-(5-methyl-2-pyrimidinyl)benzenesulphonamide	Generator
5-Methylsulphadiazine	Generator
Archisulpha	Generator
Demosulphan	Generator
Isosulphamerazine	Generator
Methylsulphadiazine	Generator
N(1)-(5-Methyl-2-pyrimidinyl)sulphanilamide	Generator
Sulphaperina	Generator
Sulphaperinum	Generator
Sulphaperin	Generator
4-amino-N-(5-Methylpyrimidin-2-yl)benzenesulphonamide	Generator
Sulfaperine	MeSH
Sulfene	MeSH

Chemical Formula

C₁₁H₁₂N₄O₂S

Average Molecular Mass

264.300 g/mol

Monoisotopic Mass

264.068 g/mol

CAS Registry Number

599-88-2

IUPAC Name

4-amino-N-(5-methylpyrimidin-2-yl)benzene-1-sulfonamide

Traditional Name

pallidin

SMILES

CC1=CN=C(NS(=O)(=O)C2=CC=C(N)C=C2)N=C1

InChI Identifier

InChI=1S/C11H12N4O2S/c1-8-6-13-11(14-7-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)

InChI Key

DZQVFHSCSRACSX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Aminobenzenesulfonamides

Alternative Parents

Substituents

Aminobenzenesulfonamide
Benzenesulfonyl group
Aniline or substituted anilines
Pyrimidine
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Heteroaromatic compound
Aminosulfonyl compound
Sulfonyl
Azacycle
Organoheterocyclic compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary amine
Organosulfur compound
Organonitrogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	0.31 g/L	ALOGPS
logP	0.41	ALOGPS
logP	0.9	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	7.03	ChemAxon
pKa (Strongest Basic)	2.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.97 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	69.24 m³·mol⁻¹	ChemAxon
Polarizability	25.96 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014j-0190000000-12a05cb25771b1150d64	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0aos-2980000000-6529c6d95867d59a434d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fur-9110000000-cbd14b7c66829786742c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0090000000-1e605f389b8f33f70246	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-1910000000-77556291f220fc4d8bc8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9600000000-3f2d92f8adbacdbea3d6	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2485.0 Log mg/kg [1400:4400]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000306	Antibiotics?Antibiotics are synthetic or semi-synthetic compounds used to treat bacterial infections in humans and animals.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000544	Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.	Food, food processing & cookware	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	PubChem
CEDs000610	Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.	Personal care & cosmetics	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000642	Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.	Textiles, leather & furnishings	PubChem
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000698	Jewellery?Jewellery production often involves the use of various synthetic chemicals during the extraction and processing of metals.	Mining & metal processing	PubChem
CEDs000727	Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.	Paper, pulp & fiber products	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.421 Applicability Domain 0.474 Statistical Significance 0.0042 Supporting Reference Compounds 372 E-value 33.0859
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.421 Applicability Domain 0.474 Statistical Significance 0.0055 Supporting Reference Compounds 472 E-value 42.5057
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.421 Applicability Domain 0.474 Statistical Significance 0.0049 Supporting Reference Compounds 407 E-value 38.5354
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.416 Applicability Domain 0.474 Statistical Significance 0.0015 Supporting Reference Compounds 64 E-value 11.7552
Click to view 3D structure	AGAP002992-PA	Q5TU56	Anopheles gambiae	Predicted (SEA)	Prediction Confidence Score 0.416 Applicability Domain 0.474 Statistical Significance 2.00e-04 Supporting Reference Compounds 30 E-value 1.55698
Click to view 3D structure	Carbonic anhydrase 13	Q9D6N1	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.416 Applicability Domain 0.474 Statistical Significance 6.20e-04 Supporting Reference Compounds 70 E-value 4.82665
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.403 Applicability Domain 0.432 Statistical Significance 0.0054 Supporting Reference Compounds 332 E-value 41.8829
Click to view 3D structure	Delta carbonic anhydrase	Q5U9J1	Conticribra weissflogii	Predicted (SEA)	Prediction Confidence Score 0.396 Applicability Domain 0.474 Statistical Significance 5.70e-04 Supporting Reference Compounds 35 E-value 4.43741
Click to view 3D structure	Carbonate dehydratase	B2V8E3	Sulfurihydrogenibium sp. (strain YO3AOP1)	Predicted (SEA)	Prediction Confidence Score 0.388 Applicability Domain 0.432 Statistical Significance 8.60e-04 Supporting Reference Compounds 40 E-value 6.69503
Click to view 3D structure	Astrosclerin-3	A6YCJ1	Astrosclera willeyana	Predicted (SEA)	Prediction Confidence Score 0.388 Applicability Domain 0.432 Statistical Significance 9.50e-04 Supporting Reference Compounds 44 E-value 7.39568
Click to view 3D structure	Carbonic anhydrase	O24855	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Predicted (SEA)	Prediction Confidence Score 0.388 Applicability Domain 0.432 Statistical Significance 9.90e-04 Supporting Reference Compounds 38 E-value 7.70707
Click to view 3D structure	Carbonic anhydrase	Q6FTL6	Candida glabrata CBS 138	Predicted (SEA)	Prediction Confidence Score 0.388 Applicability Domain 0.432 Statistical Significance 0.0014 Supporting Reference Compounds 46 E-value 11.1324
Click to view 3D structure	Alpha carbonic anhydrase	B5SU02	Stylophora pistillata	Predicted (SEA)	Prediction Confidence Score 0.388 Applicability Domain 0.432 Statistical Significance 8.00e-04 Supporting Reference Compounds 43 E-value 6.22794
Click to view 3D structure	Carbonic anhydrase 2	Q3I4V7	Cryptococcus neoformans	Predicted (SEA)	Prediction Confidence Score 0.388 Applicability Domain 0.432 Statistical Significance 8.90e-04 Supporting Reference Compounds 60 E-value 6.92858
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.388 Applicability Domain 0.432 Statistical Significance 0.0021 Supporting Reference Compounds 151 E-value 16.1926
Click to view 3D structure	Carbonic anhydrase, alpha family	Q31FD6	Thiomicrospira crunogena	Predicted (SEA)	Prediction Confidence Score 0.388 Applicability Domain 0.432 Statistical Significance 8.60e-04 Supporting Reference Compounds 41 E-value 6.69503
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.388 Applicability Domain 0.432 Statistical Significance 0.0011 Supporting Reference Compounds 68 E-value 8.79696
Click to view 3D structure	Carbonic anhydrase	C0IX24	Stylophora pistillata	Predicted (SEA)	Prediction Confidence Score 0.388 Applicability Domain 0.432 Statistical Significance 8.00e-04 Supporting Reference Compounds 41 E-value 6.22794
Click to view 3D structure	Beta-carbonic anhydrase 1	P9WPJ7	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.388 Applicability Domain 0.432 Statistical Significance 0.0016 Supporting Reference Compounds 55 E-value 12.3002
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.388 Applicability Domain 0.432 Statistical Significance 0.0028 Supporting Reference Compounds 157 E-value 21.6421
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.374 Applicability Domain 0.405 Statistical Significance 0.0054 Supporting Reference Compounds 242 E-value 42.4278
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.37 Applicability Domain 0.432 Statistical Significance 0.0041 Supporting Reference Compounds 172 E-value 31.996
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.37 Applicability Domain 0.432 Statistical Significance 0.0041 Supporting Reference Compounds 165 E-value 31.8403
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.367 Applicability Domain 0.405 Statistical Significance 0.0022 Supporting Reference Compounds 78 E-value 17.1268
Click to view 3D structure	Carbonic anhydrase	P53615	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.357 Applicability Domain 0.432 Statistical Significance 0.0013 Supporting Reference Compounds 34 E-value 9.809