Sulfaclozine (CED0020387)

Record Information

Version

1.0

Creation Date

2016-05-25 03:16:08 UTC

Update Date

2026-08-18 06:20:19 UTC

Accession Number

CHEM021224

Identification

Common Name

Sulfaclozine

Class

Small Molecule

Description

Sulfaclozine is an organic compound with the formula C10H9ClN4O2S and an average molecular weight of 284.72 g/mol. Sulfaclozine belongs to the benzenesulfonamides, a subclass of benzene and substituted derivatives within the organic compounds. It is categorized under the superclass of benzenoids. This substance is found in or released from healthcare, pharmaceuticals, and veterinary products used as antibiotics. Recorded exposure routes for the compound include inhalation and oral administration.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sulphaclozine	Generator
Esb3	MeSH
Esb-3	MeSH
Sulfatyf	MeSH
Sulfaclozine	MeSH
4-Amino-N-(6-chloro-1,2-dihydropyrazin-2-ylidene)benzene-1-sulphonamide	Generator

Chemical Formula

C₁₀H₉ClN₄O₂S

Average Molecular Mass

284.720 g/mol

Monoisotopic Mass

284.013 g/mol

CAS Registry Number

102-65-8

IUPAC Name

4-amino-N-(6-chloro-1,2-dihydropyrazin-2-ylidene)benzene-1-sulfonamide

Traditional Name

4-amino-N-(6-chloro-1H-pyrazin-2-ylidene)benzenesulfonamide

SMILES

NC1=CC=C(C=C1)S(=O)(=O)N=C1NC(Cl)=CN=C1

InChI Identifier

InChI=1S/C10H9ClN4O2S/c11-9-5-13-6-10(14-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)

InChI Key

QKLPUVXBJHRFQZ-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
Aryl chloride
Aryl halide
Pyrazine
Organosulfonic acid amide
Imidolactam
Organic sulfonic acid or derivatives
Heteroaromatic compound
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Primary amine
Organosulfur compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organopnictogen compound
Organic oxygen compound
Amine
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	0.094 g/L	ALOGPS
logP	1.47	ALOGPS
logP	0.82	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	6.19	ChemAxon
pKa (Strongest Basic)	1.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.91 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	79.3 m³·mol⁻¹	ChemAxon
Polarizability	25.13 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	splash10-000i-0390000000-0dd03f32727a96bb27e5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0920000000-df5e2c5f5a7b5084a9c8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0hj6-9100000000-e11f0aa84477f23f2c48	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00e9-0090000000-cf3fc5e1fa78e7e8f335	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-1290000000-393bd4e3693d50fde456	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f96-9710000000-0bc8a568d15b9059ea83	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
1165.0	Log mg/kg	[660:2100]	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
555	Bleaching Agents	Household cleaning & consumer products	Not Available
596	Acaricides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
632	Apparel	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 9	Q16790	Humans	Predicted (SEA)	380.293
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	497.846
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	97.3115
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	425.446
Click to view 3D structure	Carbonic anhydrase 13	Q9D6N1	Mus musculus	Predicted (SEA)	68.3516
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	363.089
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	133.122
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	181.467
Click to view 3D structure	Delta carbonic anhydrase	Q5U9J1	Conticribra weissflogii	Predicted (SEA)	44.0627
Click to view 3D structure	AGAP002992-PA	Q5TU56	Anopheles gambiae	Predicted (SEA)	37.679
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	240.087
Click to view 3D structure	Carbonate dehydratase	B2V8E3	Sulfurihydrogenibium sp. (strain YO3AOP1)	Predicted (SEA)	45.6975
Click to view 3D structure	Astrosclerin-3	A6YCJ1	Astrosclera willeyana	Predicted (SEA)	47.5659
Click to view 3D structure	Carbonic anhydrase	O24855	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Predicted (SEA)	46.6317
Click to view 3D structure	Carbonic anhydrase	Q6FTL6	Candida glabrata CBS 138	Predicted (SEA)	77.6157
Click to view 3D structure	Alpha carbonic anhydrase	B5SU02	Stylophora pistillata	Predicted (SEA)	44.6855
Click to view 3D structure	Carbonic anhydrase 2	Q3I4V7	Cryptococcus neoformans	Predicted (SEA)	69.9086
Click to view 3D structure	Carbonic anhydrase, alpha family	Q31FD6	Thiomicrospira crunogena	Predicted (SEA)	45.6975
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	85.6341
Click to view 3D structure	Carbonic anhydrase	C0IX24	Stylophora pistillata	Predicted (SEA)	44.6855
Click to view 3D structure	Beta-carbonic anhydrase 1	P9WPJ7	Mycobacterium tuberculosis	Predicted (SEA)	74.2682
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	149.86
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	91.5507
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	184.113
Click to view 3D structure	PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	P96878	Mycobacterium tuberculosis	Predicted (SEA)	82.8316