CAS 169280-56-2

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Also known as: 169280-56-2, 4-amino-n-[(2r,3s)-3-amino-2-hydroxy-4-phenylbutyl]-n-(2-methylpropyl)benzenesulfonamide, 4-amino-n-[(2r,3s)-3-amino-2-hydroxy-4-phenylbutyl]-n-isobutylbenzene-1-sulfonamide, 65p19kz7jj, R-374699, 4-amino-n-((2r,3s)-3-amino-2-hydroxy-4-phenylbutyl)-n-(2-methylpropyl)benzenesulfonamide

Molecular Formula

C₂₀H₂₉N₃O₃S

Molecular Weight

391.5 g/mol

InChI Key

NUMJNKDUHFCFJO-VQTJNVASSA-N

FDA UNII

65P19KZ7JJ

1 2D Structure

CAS 169280-56-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide

2.1.2 InChI

InChI=1S/C20H29N3O3S/c1-15(2)13-23(27(25,26)18-10-8-17(21)9-11-18)14-20(24)19(22)12-16-6-4-3-5-7-16/h3-11,15,19-20,24H,12-14,21-22H2,1-2H3/t19-,20+/m0/s1

2.1.3 InChI Key

NUMJNKDUHFCFJO-VQTJNVASSA-N

2.1.4 Canonical SMILES

CC(C)CN(CC(C(CC1=CC=CC=C1)N)O)S(=O)(=O)C2=CC=C(C=C2)N

2.1.5 Isomeric SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)N)O)S(=O)(=O)C2=CC=C(C=C2)N

2.2 Other Identifiers

2.2.1 UNII

65P19KZ7JJ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 169280-56-2

2. 4-amino-n-[(2r,3s)-3-amino-2-hydroxy-4-phenylbutyl]-n-(2-methylpropyl)benzenesulfonamide

3. 4-amino-n-[(2r,3s)-3-amino-2-hydroxy-4-phenylbutyl]-n-isobutylbenzene-1-sulfonamide

4. 65p19kz7jj

5. R-374699

6. 4-amino-n-((2r,3s)-3-amino-2-hydroxy-4-phenylbutyl)-n-(2-methylpropyl)benzenesulfonamide

7. 4-amino-n-((2r,3s)-3-amino-2-hydroxy-4-phenylbutyl)-n-isobutylbenzene-1-sulfonamide

8. 4-amino-n-[(2r,3s)-3-amino-2-hydroxy-4-phenylbutyl]-n-isobutylbenzenesulfonamide

9. Ec 458-140-7

10. Unii-65p19kz7jj

11. Schembl1051190

12. Darunavir Metabolite M19

13. Dtxsid40432427

14. Amy39010

15. Bcp08466

16. Mfcd16251177

17. Zinc34012170

18. Akos015901571

19. Benzenesulfonamide, 4-amino-n-((2r,3s)-3-amino-2-hydroxy-4-phenylbutyl)-n-(2-methylpropyl)-

20. N-((2r,3s)-3-amino-2-hydroxy-4-phenylbutyl)-n-(2- Methylpropyl)-4-aminobenzenesulfonamide

21. Ds-14175

22. Cs-0021269

23. O11158

24. 280a562

25. A854413

26. R374699

27. J-514438

28. (2r,3s)-n-(3-amino-2-hydroxy-4-phenylbutyl)-n-isobutyl-4-amino-benzenesulfonamide

29. 4-amino-n-((2r,3s)-3-amino-2-hydroxy-4-phenylbutyl)-n-(isobutyl)benzene Sulfonamide

30. 4-amino-n-((2r,3s)-3-amino-2-hydroxy-4-phenylbutyl)-n-isobutylbenzene Sulfonamide

31. 4-amino-n-(2r,3s)(3-amino-2-hydroxy-4-phenylbutyl)-n-isobutyl-benzene Sulfonamide

32. 4-amino-n-(2r,3s)(3-amino-2-hydroxy-4-phenylbutyl)-n-isobutyl-benzenesulfonamide

33. 4-amino-n-(2r,3s)(3-amino-2-hydroxy-4-phenylbutyl)-n-isobutylbenzenesulfonamide

34. 4-amino-n-[(2r,3s)-3-amino-2-hydroxy-4-phenylbutyl]-n-isobutylbenzene-1-sulfonamidea

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₉N₃O₃S
Molecular Weight	391.5 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	391.19296297 g/mol
Monoisotopic Mass	391.19296297 g/mol
Topological Polar Surface Area	118 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	521
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1