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CAS 1217501-23-9 3-(N-Isopropyl-N-(4-methoxybenzyl)sulfamoyl)phenylboronic acid molecular structure lightbox
CAS RN: 1217501-23-9

3-(N-Isopropyl-N-(4-methoxybenzyl)sulfamoyl)phenylboronic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260528 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1217501-23-9
  • Purity/Analytical Methods: >99.0%
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1217501-23-9 / [3-[(4-methoxyphenyl)methyl-propan-2-ylsulfamoyl]phenyl]boronic acid

Standard CAS: 1217501-23-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217501-23-9
Multi CAS
No
Molecular Formula
C17H22BNO5S
Molecular Weight
363.200000
Exact Mass
363.131174
SMILES
B(C1=CC(=CC=C1)S(=O)(=O)N(CC2=CC=C(C=C2)OC)C(C)C)(O)O
InChI
InChI=1S/C17H22BNO5S/c1-13(2)19(12-14-7-9-16(24-3)10-8-14)25(22,23)17-6-4-5-15(11-17)18(20)21/h4-11,13,20-21H,12H2,1-3H3
InChIKey
PEWADLJTLOPWLT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
97.13
TPSA
87.07

LogP / Solubility

WLOGP
0.97
MLOGP
0.88
XLogP3
0.97
Consensus LogP
0.94
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.24

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
2.5

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