Basic information
- CAS
100-90-3- Standard SMILES
CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1- InChIKey
LJKAKWDUZRJNPJ-UHFFFAOYSA-N- Molecular formula
- C14H16N4O3S
- Average molar mass
- 320.37 g/mol
- Monoisotopic mass
- 320.09431156
Overview
N(4)-acetylsulfamethazine is 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. It has a role as a marine xenobiotic metabolite. It is a member of acetamides, a sulfonamide and a member of pyrimidines.
Names & identifiers
- Preferred name
- N4-Acetylsulfamethazine
- IUPAC
- N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
- English name
- sulfamethazine-n4-acetyl
- Molecular formula
- C14H16N4O3S
- Molecular weight
- 320.37
Names & synonyms
100-90-3N(4)-AcetylsulfamethazineN4-AcetylsulfamethazineCHEBI:83457DTXSID50142848NA-SMT cpdRefChem:821402DTXCID2065339N-Acetyl SulfamethazineN-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamideN-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}acetamideN-(4-(N-(4,6-dimethylpyrimidin-2-yl)sulfamoyl)phenyl)acetamide
Show more names
N4-AcetylsulmetacetylsulfadimidineN4-Acetylsulfadimidinesulfamethazine-n4-acetyl USP/EP/BPSulfamethazine-N4-acetyl 100 μg/mL in Acetonitrile4'-[(4,6-Dimethyl-2-pyrimidinyl)sulfamoyl]acetanilide
ZINC52440Acetamide, N-[4-[[(4,6-dimethyl-2-pyrimidinyl)amino]sulfonyl]phenyl]-N-[4-[[(4,6-Dimethyl-2-pyrimidinyl)amino]sulfonyl]phenyl]acetamideN-(4-(((4,6-Dimethyl-2-pyrimidinyl)amino)sulfonyl)phenyl)acetamideN4-Acetylsulfadimidine (N4-Acetylsulfamethazine)Acetamide, N-(4-(((4,6-dimethyl-2-pyrimidinyl)amino)sulfonyl)phenyl)-Acetylsulfa dimidineN4ACETYLSULMET
Database identifiers
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 473
Experimental & physicochemical properties
DrugsPharmaceuticals -> Antibiotics
Physicochemical properties
- Melting point
- 249 · 249-251°C
- Density
- 1.3086 · 1.3086 (rough estimate)
- refractive index
- 1.627 · 1.6270 (estimate)
- storage temp.
- Refrigerator
- solubility
- DMSO (Slightly, Sonicated), Methanol (Slightly, Heated, Sonicated)
- form
- Solid
- pka
- 7.16 · 7.16±0.10(Predicted)
- color
- White to Off-White
- Water Solubility
- 929.1 mg/L · 929.1mg/L(37 ºC)
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P203, P260, P263, P264, P264+P265, P270, P280, P302+P352, P305+P351+P338, P318, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Chemistry & industry
Pharmacology
ATC CodeJ01EB03
Uses & manufacturing
Use ClassificationPharmaceuticals -> Transformation products
Applications
UsesThe main metabolite of Sulfamethazine
Suppliers21 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
陕西麟邦实业有限公司17709134430 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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