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CAS 1146967-60-3 4-Amino-N-((2R,3S)-3-amino-2-hydroxy-4-phenylbutyl)-N-(isobutyl-d9)benzenesulfonamide molecular structure lightbox
CAS RN: 1146967-60-3

4-Amino-N-((2R,3S)-3-amino-2-hydroxy-4-phenylbutyl)-N-(isobutyl-d9)benzenesulfonamide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250413 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1146967-60-3
  • Purity/Analytical Methods: >99.0%
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1146967-60-3 / 4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]benzenesulfonamide

4-Amino-N-(3-amino-2-hydroxy-4-phenyl-butyl)-N-isobutyl-benzenesulfonamide | 4-amino-N-(3-amino-2-hydroxy-4-phenylbutyl)-N-isobutylbenzenesulfonamide | Darunavir impurity A enantiomer

Standard CAS: 1146967-60-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1146967-60-3
Multi CAS
Yes
Molecular Formula
C20H29N3O3S
Molecular Weight
400.600000
Exact Mass
400.249454
SMILES
[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])N(C[C@H]([C@H](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/i1D3,2D3,13D2,15D
InChIKey
NUMJNKDUHFCFJO-NYFGYQHGSA-N
Synonyms
4-Amino-N-(3-amino-2-hydroxy-4-phenyl-butyl)-N-isobutyl-benzenesulfonamide 4-amino-N-(3-amino-2-hydroxy-4-phenylbutyl)-N-isobutylbenzenesulfonamide Darunavir impurity A enantiomer C20H29N3O3S SCHEMBL608142

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
3
Molar refractivity
108.58
TPSA
109.65

LogP / Solubility

WLOGP
1.85
MLOGP
1.65
XLogP3
2.2
Consensus LogP
1.9
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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