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CAS 187324-63-6 (1R,2S)-2-[N-Benzyl-N-(mesitylenesulfonyl)amino]-1-phenyl-1-propanol molecular structure lightbox
CAS RN: 187324-63-6

(1R,2S)-2-[N-Benzyl-N-(mesitylenesulfonyl)amino]-1-phenyl-1-propanol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251001 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: ICTB2103
  • Purity/Analytical Methods: >98.0%(HPLC)(N)
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187324-63-6 / N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide

Standard CAS: 187324-63-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
187324-63-6
Multi CAS
No
Molecular Formula
C25H29NO3S
Molecular Weight
423.600000
Exact Mass
423.186815
SMILES
CC1=CC(=C(C(=C1)C)S(=O)(=O)N(CC2=CC=CC=C2)[C@@H](C)[C@@H](C3=CC=CC=C3)O)C
InChI
InChI=1S/C25H29NO3S/c1-18-15-19(2)25(20(3)16-18)30(28,29)26(17-22-11-7-5-8-12-22)21(4)24(27)23-13-9-6-10-14-23/h5-16,21,24,27H,17H2,1-4H3/t21-,24-/m0/s1
InChIKey
ZPERKXJNXPLVAC-URXFXBBRSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.28
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
1
Molar refractivity
120.69
TPSA
57.61

LogP / Solubility

WLOGP
4.92
MLOGP
4.36
XLogP3
4.9
Consensus LogP
4.73
Log S (ESOL)
-5.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.34
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.81

Drug-likeness / Medicinal Chemistry

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

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