Basic information
- CAS
127-74-2- Standard SMILES
CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1- InChIKey
NJIZUWGMNCUKGU-UHFFFAOYSA-N- Molecular formula
- C12H12N4O3S
- Average molar mass
- 292.32 g/mol
- Monoisotopic mass
- 292.06301143
Overview
N(4)-acetylsulfadiazine is a sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a pyrimidin-2-yl group at the nitrogen atom. It is a metabolite of the drug sulfadiazine. 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
- Acetylsulfadiazine
- IUPAC
- N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
- English name
- 4'-(pyrimidin-2-ylsulphamoyl)acetanilide
- Molecular formula
- C12H12N4O3S
- Molecular weight
- 292.31
Names & synonyms
127-74-2N(4)-Acetylsulfadiazinen-acetylsulfadiazineAcetylsulfadiazine5417251GZ4CHEBI:83458DTXSID00155362RefChem:828920DTXCID0077853204-862-0N-Acetyl SulfadiazineN4-ACETYLSULFADIAZINE
Show more names
4N-AcetylsulfadiazineSulfadiazine-N-acetylAcetylsulfadiazine CRSSulfadiazine Impurity EN-[4-(Pyrimidin-2-ylsulfamoyl)pheny4'-(2-Pyrimidinylsulfamoyl)acetanilide
N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamideSulfadiazine EP Impurity EN-(4-(N-(Pyrimidin-2-yl)sulfamoyl)phenyl)acetamide2-[(p-Acetamidophenyl)sulfonamido]pyrimidineN-[4-[(2-Pyrimidinylamino)sulfonyl]phenyl]acetamide4'-(Pyrimidin-2-ylsulphamoyl)acetanilideAcetamide, N-[4-[(2-pyrimidinylamino)sulfonyl]phenyl]-N-{4-[(PYRIMIDIN-2-YL)SULFAMOYL]PHENYL}ACETAMIDE
Database identifiers
- CAS
127-74-2- PubChem CID
- 64952
- DTXSID
DTXSID00155362- ChEMBL
CHEMBL1608836
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 420
Experimental & physicochemical properties
Drugs
Pharmaceutical
Pharmaceuticals -> Antibiotics
Human DrugsPharmaceuticals
Physicochemical properties
- Melting point
- 260 · 260-262C
- Density
- 1.3845 · 1.3845 (rough estimate)
- refractive index
- 1.62 · 1.6200 (estimate)
- storage temp.
- Refrigerator
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 6.08 · 6.08±0.10(Predicted)
- color
- White
- Water Solubility
- 0.15 g/L · 0.15g/L(37 ºC)
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)
- InChIKey
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Pharmacology
ATC CodeJ01EC02
Uses & manufacturing
Use Classification
Pharmaceuticals -> Transformation products
Pharmaceuticals
Applications
UsesA major metabolite of Sulfadiazine
Suppliers41 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
怀化元研达生物技术有限责任公司18711085600 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
南京圣亿来化工有限公司19951936396 · [email protected]
怀化元研达生物技术有限责任公司18711085600; 18229999901 · [email protected]
希瓦生物科技（广州）有限公司13268215580 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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