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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Trisulfapyrimidine, 8017-57-0, Sulfaloid, Triple sulfoid, Sulfa-triple #2, 4-amino-n-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;4-amino-n-(4-methylpyrimidin-2-yl)benzenesulfonamide;4-amino-n-pyrimidin-2-ylbenzenesulfonamide

Molecular Formula

C₃₃H₃₆N₁₂O₆S₃

Molecular Weight

792.9 g/mol

InChI Key

CBQDCAAOUQVIJL-UHFFFAOYSA-N

1 2D Structure

Trisulfa

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide

2.1.2 InChI

InChI=1S/C12H14N4O2S.C11H12N4O2S.C10H10N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11;1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10;11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h3-7H,13H2,1-2H3,(H,14,15,16);2-7H,12H2,1H3,(H,13,14,15);1-7H,11H2,(H,12,13,14)

2.1.3 InChI Key

CBQDCAAOUQVIJL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N.CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C.C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Triple Sulfa

2. Trisulfapyrimidine

3. Trisulfapyrimidine Sodium Salt

2.2.2 Depositor-Supplied Synonyms

1. Trisulfapyrimidine

2. 8017-57-0

3. Sulfaloid

4. Triple Sulfoid

5. Sulfa-triple #2

6. 4-amino-n-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;4-amino-n-(4-methylpyrimidin-2-yl)benzenesulfonamide;4-amino-n-pyrimidin-2-ylbenzenesulfonamide

7. Trisulfa

8. Dtxsid20230125

9. Sulfadiazine Mixture With Sulfamerazine And Sulfamethazine

10. 4-amino-n-(4,6-dimethyl-2-pyrimidinyl)benzenesulfonamide, Mixt. With 4-amino-n-(4-methyl-2-pyrimidinyl)benzenesulfonamide & 4-amino-n-2-pyrimidinylbenzenesulfonamide

11. Benzenesulfonamide, 4-amino-n-(4,6-dimethyl-2-pyrimidinyl)-, Mixt. With 4-amino-n-(4-methyl-2-pyrimidinyl)benzenesulfonamide And 4-amino-n-2-pyrimidinylbenzenesulfonamide

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₃₃H₃₆N₁₂O₆S₃
Molecular Weight	792.9 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	9
Exact Mass	792.20429044 g/mol
Monoisotopic Mass	792.20429044 g/mol
Topological Polar Surface Area	319 Å²
Heavy Atom Count	54
Formal Charge	0
Complexity	1060
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3