4-Amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-isobutylbenzenesulfonamide - CAS 169280-56-2
Catalog: |
BB012532 |
Product Name: |
4-Amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-isobutylbenzenesulfonamide |
CAS: |
169280-56-2 |
Synonyms: |
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-(2-methylpropyl)benzenesulfonamide |
IUPAC Name: | 4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide |
Description: | 4-Amino-N-((2R,3S)-3-amino-2-hydroxy-4-phenylbutyl)-N-isobutylbenzenesulfonamide is a metabolite of Darunavir. |
Molecular Weight: | 391.53 |
Molecular Formula: | C20H29N3O3S |
Canonical SMILES: | CC(C)CN(CC(C(CC1=CC=CC=C1)N)O)S(=O)(=O)C2=CC=C(C=C2)N |
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 |
InChI Key: | NUMJNKDUHFCFJO-VQTJNVASSA-N |
Boiling Point: | 609.105 °C at 760 mmHg |
Melting Point: | 136-139 °C |
Purity: | > 95 % |
Density: | 1.226 g/cm3 |
Appearance: | Off-white solid |
LogP: | 4.20870 |
GHS Hazard Statement: | H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] |
Precautionary Statement: | P260, P261, P272, P273, P280, P302+P352, P305+P351+P338, P310, P314, P321, P333+P313, P363, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
AU-2017361799-A1 | A simplified procedure for the preparation of darunavir | 20161117 |
BR-112019009675-A2 | simplified procedure for the preparation of darunavir | 20161117 |
CA-3041393-A1 | A simplified procedure for the preparation of darunavir | 20161117 |
CN-110291091-A | It is used to prepare the simplification method of Prezista | 20161117 |
EP-3541819-A1 | A simplified procedure for the preparation of darunavir | 20161117 |
Complexity: | 521 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 2 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 391.19296297 |
Formal Charge: | 0 |
Heavy Atom Count: | 27 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 3 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 391.19296297 |
Rotatable Bond Count: | 9 |
Topological Polar Surface Area: | 118 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.2 |
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