Basic information
- CAS
127-76-4- Standard SMILES
CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1- InChIKey
KXNXWINFSDKMHD-UHFFFAOYSA-N- Molecular formula
- C11H11N3O3S2
- Average molar mass
- 297.4 g/mol
- Monoisotopic mass
- 297.02418357
Overview
N(4)-acetylsulfathiazole is a sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a 1,3-thiazol-2-yl group at the nitrogen atom. It is a metabolite of sulfathiazole. It has a role as a marine xenobiotic metabolite. It is a member of acetamides, a sulfonamide and a member of 1,3-thiazoles.
Names & identifiers
- Preferred name
- Acetylsulfathiazole
- IUPAC
- N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
- English name
- 4'-(thiazol-2-ylsulphamoyl)acetanilide
- Molecular formula
- C11H11N3O3S2
- Molecular weight
- 297.35
Names & synonyms
AcetylsulfathiazoleN-AcetylsulfathiazoleAcetamide, N-[4-[(2-thiazolylamino)sulfonyl]phenyl]-4'-(Thiazol-2-ylsulphamoyl)acetanilide3VVR2DO782EINECS 204-864-1AI3-18631Acetamide, N-(4-((2-thiazolylamino)sulfonyl)phenyl)-RefChem:552514127-76-4N-(4-(N-(Thiazol-2-yl)sulfamoyl)phenyl)acetamideN4-Acetylsulfathiazole
Show more names
arsinidyneiron4'-(thiazol-2-ylsulfamoyl)acetanilideN-(4-(N-thiazol-2-ylsulfaMoyl)phenyl)acetaMidep-Acetylamino-N-(2-thiazolyl)benzenesulfonamideN-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]ethanamide
N-{4-[(1,3-thiazol-2-yl)sulfamoyl]phenyl}acetamideMFCD00248974N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide4-acetylamino-N-thiazol-2-yl-benzenesulfonamideN-[4-(thiazol-2-ylsulfamoyl)phenyl]acetamideN-{4-[(1,3-thiazol-2-ylamino)sulfonyl]phenyl}acetamideN(4)-acetylsulfathiazoleN-[4-[N-(Thiazol-2-yl)sulfamoyl]phenyl]acetamide
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 413
Experimental & physicochemical properties
DrugsPharmaceuticals -> Antibiotics
Solubility>44.6 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 505.14 ℃[at · 505.14℃[at 101 325 Pa]
- Density
- 1.4558 · 1.4558 (rough estimate)
- vapor pressure
- 0 Pa · 0Pa at 25℃
- refractive index
- 1.674 · 1.6740 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- color
- Off-White to Light Beige
- Water Solubility
- 0.1 g/L · 0.1g/L(37 ºC)
- LogP
- 1.44 · 1.44
- FDA UNII
- 3 VVR2DO782 · 3VVR2DO782
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: 4'-(thiazol-2-ylsulphamoyl)acetanilide (EC: 204-864-1)
Other Safety InformationIMAP assessments - Acetamide, N-[4-[(2-thiazolylamino)sulfonyl]phenyl]-: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H302-H335
- REACH Registrations
- Active
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
Chemistry & industry
Pharmacology
ATC CodeD06BA02
Uses & manufacturing
Use ClassificationPharmaceuticals -> Dermatologicals -> Antibiotic and chemotherapeutics for dermatological use -> Chemotherapeutics for topical use -> Sulfonamides -> Transformation products
Applications
UsesN-Acetylsulfathiazole (~90%) is a metabolite of veterinary drugs found in urine. It is also an organic pollutant detected in the municipal wastewater.
Suppliers33 total
河南多贝化工有限公司0370-6999054 17550096163 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
成都添福瑞生物科技有限公司18030648795 18030648795 · [email protected]
烟台盛凯伦生物制品有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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