Sulfaethidole (CED0030554)

Record Information

Version

1.0

Creation Date

2016-05-22 05:39:10 UTC

Update Date

2026-08-17 23:39:59 UTC

Accession Number

CHEM018903

Identification

Common Name

Sulfaethidole

Class

Small Molecule

Description

Sulfaethidole is an organic compound with the formula C10H12N4O2S2 and an average molecular weight of 284.35 g/mol. Sulfaethidole belongs to the benzenesulfonamides, a subclass of benzene and substituted derivatives within the organic compounds. This compound is found in or released from three recorded sources, including antibiotics within healthcare, pharmaceuticals, and veterinary products, as well as radio transmission systems and relays used in electrical and electronic equipment. Recorded routes of exposure for sulfaethidole include oral and inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sul-spansion	Kegg
4-Amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzene-1-sulphonamide	Generator
Sulphaethidole	Generator
Sulfaethidole monosodium salt	MeSH
Berlophen	MeSH

Chemical Formula

C₁₀H₁₂N₄O₂S₂

Average Molecular Mass

284.350 g/mol

Monoisotopic Mass

284.040 g/mol

CAS Registry Number

94-19-9

IUPAC Name

4-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzene-1-sulfonamide

Traditional Name

SETD

SMILES

CCC1=NN=C(NS(=O)(=O)C2=CC=C(N)C=C2)S1

InChI Identifier

InChI=1S/C10H12N4O2S2/c1-2-9-12-13-10(17-9)14-18(15,16)8-5-3-7(11)4-6-8/h3-6H,2,11H2,1H3,(H,13,14)

InChI Key

SVYBEBLNQGDRHF-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
Organosulfonic acid amide
Azole
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Thiadiazole
Aminosulfonyl compound
Heteroaromatic compound
Organoheterocyclic compound
Azacycle
Organonitrogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Organosulfur compound
Organopnictogen compound
Primary amine
Hydrocarbon derivative
Organic oxide
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	1.03	ALOGPS
logP	0.91	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.7	ChemAxon
pKa (Strongest Basic)	1.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.97 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	71.46 m³·mol⁻¹	ChemAxon
Polarizability	26.92 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	splash10-00kr-2190000000-d2fffeabd560470c8536	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-08fr-1930000000-e8cef329cc46cb6a3a98	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fe0-9000000000-50d0b27ff3f0e0456b66	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-0ea09c4cbb21abd4e67d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-1900000000-227de1d720bbebbf7497	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9300000000-2e9931a41f42a91d5e93	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2227.0	Log mg/kg	[1300:4000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
306	Antibiotics	Healthcare, pharmaceuticals & veterinary products	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
531	Relays	Electrical & Electronic Equipment	Not Available
596	Acaricides	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
602	Molluscicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available
653	Sewing	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

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 1	P00915	Humans	Predicted (SEA)	13.1565
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	16.1148
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	16.8933
Click to view 3D structure	Carbonic anhydrase	O24855	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Predicted (SEA)	1.94623
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	6.38364
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	7.62922
Click to view 3D structure	AGAP002992-PA	Q5TU56	Anopheles gambiae	Predicted (SEA)	0.934191
Click to view 3D structure	RAC-alpha serine/threonine-protein kinase	P31750	Mouse	Predicted (SEA)	0.233548
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	26.7023
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	10.1982
Click to view 3D structure	Astrosclerin-3	A6YCJ1	Astrosclera willeyana	Predicted (SEA)	3.34752
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	10.1982
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	12.8451
Click to view 3D structure	Carbonate dehydratase	B2V8E3	Sulfurihydrogenibium sp. (strain YO3AOP1)	Predicted (SEA)	2.72472
Click to view 3D structure	Carbonic anhydrase	Q6FTL6	Candida glabrata CBS 138	Predicted (SEA)	5.0602
Click to view 3D structure	Alpha carbonic anhydrase	B5SU02	Stylophora pistillata	Predicted (SEA)	2.80257
Click to view 3D structure	Carbonic anhydrase 2	Q3I4V7	Cryptococcus neoformans	Predicted (SEA)	3.34752
Click to view 3D structure	Carbonic anhydrase, alpha family	Q31FD6	Thiomicrospira crunogena	Predicted (SEA)	2.72472
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	4.67095
Click to view 3D structure	Carbonic anhydrase	C0IX24	Stylophora pistillata	Predicted (SEA)	2.80257
Click to view 3D structure	Beta-carbonic anhydrase 1	P9WPJ7	Mycobacterium tuberculosis	Predicted (SEA)	6.85073
Click to view 3D structure	Carbonic anhydrase 13	Q9D6N1	Mus musculus	Predicted (SEA)	4.82665
Click to view 3D structure	Carbonic anhydrase	P53615	Saccharomyces cerevisiae S288c	Predicted (SEA)	3.42537
Click to view 3D structure	Carbonic anhydrase 2	P9WPJ9	Mycobacterium tuberculosis	Predicted (SEA)	0.467095
Click to view 3D structure	RAC-alpha serine/threonine-protein kinase	P31749	Humans	Predicted (SEA)	112.336