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Flestolol Sulfate

Flestolol Sulfate

Synopsis, Chemistry

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Also known as: Flestolol sulfate [usan], Flestolol sulphate, Acc-9089, 88844-73-9, T5mwt8445u, Acc-9089-005

Molecular Formula

C₁₅H₂₄FN₃O₈S

Molecular Weight

425.4 g/mol

InChI Key

QLCLNERFMKNCBZ-UHFFFAOYSA-N

FDA UNII

T5MWT8445U

1 2D Structure

Flestolol Sulfate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-[[1-(carbamoylamino)-2-methylpropan-2-yl]amino]-2-hydroxypropyl] 2-fluorobenzoate;sulfuric acid

2.1.2 InChI

InChI=1S/C15H22FN3O4.H2O4S/c1-15(2,9-18-14(17)22)19-7-10(20)8-23-13(21)11-5-3-4-6-12(11)16;1-5(2,3)4/h3-6,10,19-20H,7-9H2,1-2H3,(H3,17,18,22);(H2,1,2,3,4)

2.1.3 InChI Key

QLCLNERFMKNCBZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(CNC(=O)N)NCC(COC(=O)C1=CC=CC=C1F)O.OS(=O)(=O)O

2.2 Other Identifiers

2.2.1 UNII

T5MWT8445U

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Acc 9089

2. Acc-9089

3. Flestolol

2.3.2 Depositor-Supplied Synonyms

1. Flestolol Sulfate [usan]

2. Flestolol Sulphate

3. Acc-9089

4. 88844-73-9

5. T5mwt8445u

6. Acc-9089-005

7. Flestolol Sulfate (usan)

8. Benzoic Acid, 2-fluoro-, 3-((2-((aminocarbonyl)amino)-1,1-dimethylethyl)amino)-2-hydroxypropyl Ester, (+-)-, Sulfate (1:1) (salt)

9. Acc 9089

10. Unii-t5mwt8445u

11. Schembl611922

12. Chembl1742474

13. Flestolol Sulfate [mart.]

14. Dtxsid801008524

15. O-fluorobenzoic Acid, 3-ester With (+-)-(2-((2,3-dihydroxypropyl)amino)-2-methylpropyl)urea, Sulfate (1:1) (salt)

16. D04190

17. Q27289702

18. [3-[[1-(carbamoylamino)-2-methylpropan-2-yl]amino]-2-hydroxypropyl] 2-fluorobenzoate;sulfuric Acid

19. Benzoic Acid, 2-fluoro-, 3-((2-((aminocarbonyl)amino)-1,1-dimethylethyl)amino)-2-hydroxypropyl Ester, (+/-)-, Sulfate (1:1) (salt)

20. N-[2-({3-[(2-fluorobenzoyl)oxy]-2-hydroxypropyl}amino)-2-methylpropyl]carbamimidic Acid--sulfuric Acid (1/1)

21. O-fluorobenzoic Acid, 3-ester With (+/-)-(2-((2,3-dihydroxypropyl)amino)-2-methylpropyl)urea, Sulfate (1:1) (salt)

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₄FN₃O₈S
Molecular Weight	425.4 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	9
Exact Mass	425.12681407 g/mol
Monoisotopic Mass	425.12681407 g/mol
Topological Polar Surface Area	197 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	488
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Adrenergic beta-Antagonists

Drugs that bind to but do not activate beta-adrenergic receptors thereby blocking the actions of beta-adrenergic agonists. Adrenergic beta-antagonists are used for treatment of hypertension, cardiac arrhythmias, angina pectoris, glaucoma, migraine headaches, and anxiety. (See all compounds classified as Adrenergic beta-Antagonists.)