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CAS 251105-80-3

Chemistry, 2 End Use API, 38 Related Intermediates

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Also known as: 251105-80-3, Zcs43qnb97, N-((2r,3s)-3-amino-2-hydroxy-4-phenylbutyl)-n-isobutyl-4-nitrobenzenesulfonamide, Benzenesulfonamide, n-((2r,3s)-3-amino-2-hydroxy-4-phenylbutyl)-n-(2-methylpropyl)-4-nitro-, N-((2r,3s)-3-amino-2-hydroxy-4-phenylbutyl)-n-(2-methylpropyl)-4-nitrobenzenesulfonamide, Unii-zcs43qnb97

Molecular Formula

C₂₀H₂₇N₃O₅S

Molecular Weight

421.5 g/mol

InChI Key

BPRSPRGTVGSTKD-VQTJNVASSA-N

FDA UNII

ZCS43QNB97

1 2D Structure

CAS 251105-80-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C20H27N3O5S/c1-15(2)13-22(14-20(24)19(21)12-16-6-4-3-5-7-16)29(27,28)18-10-8-17(9-11-18)23(25)26/h3-11,15,19-20,24H,12-14,21H2,1-2H3/t19-,20+/m0/s1

2.1.3 InChI Key

BPRSPRGTVGSTKD-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+](=O)[O-]

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+](=O)[O-]

2.2 Other Identifiers

2.2.1 UNII

ZCS43QNB97

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 251105-80-3

2. Zcs43qnb97

3. N-((2r,3s)-3-amino-2-hydroxy-4-phenylbutyl)-n-isobutyl-4-nitrobenzenesulfonamide

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

5. N-((2r,3s)-3-amino-2-hydroxy-4-phenylbutyl)-n-(2-methylpropyl)-4-nitrobenzenesulfonamide

6. Unii-zcs43qnb97

7. Schembl469706

8. Zinc22048451

9. Ac-32463

10. J3.620.613f

11. J-519684

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

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₇N₃O₅S
Molecular Weight	421.5 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Exact Mass	421.16714214 g/mol
Monoisotopic Mass	421.16714214 g/mol
Topological Polar Surface Area	138 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	603
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

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CAS Number

593-71-5

End Use API

Darunavir

About the Company

SURVIVAL is one of the leading manufacturers in the field of Fine and Specialty Chemicals actively involv...

SURVIVAL is one of the leading manufacturers in the field of Fine and Specialty Chemicals actively involved in CRAMS, Custom Synthesis & Bulk Production offering new generation products in complex chemistry to Pharmaceutical, Agrochemical and Petrochemical companies. It has a very strong R&D set up & we can assure fast turn around in Synthsizing molecules. With our deep understanding of science and chemistry, we are into functional chemistry, custom synthesis and contract manufacturing catering to many reputed Indian and overseas customers.

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