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CAS 1072946-63-4 2-(N-Benzylsulfamoyl)-5-methylphenylboronic acid molecular structure lightbox
CAS RN: 1072946-63-4

2-(N-Benzylsulfamoyl)-5-methylphenylboronic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251222 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1072946-63-4
  • Purity/Analytical Methods: >99.0%
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1072946-63-4 / [2-(benzylsulfamoyl)-5-methylphenyl]boronic acid

2-(N-Benzylsulfamoyl)-5-methylphenylboronic acid | (2-(N-Benzylsulfamoyl)-5-methylphenyl)boronic acid | [2-(benzylsulfamoyl)-5-methylphenyl]boronic acid

Standard CAS: 1072946-63-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1072946-63-4
Multi CAS
No
Molecular Formula
C14H16BNO4S
Molecular Weight
305.200000
Exact Mass
305.089309
SMILES
B(C1=C(C=CC(=C1)C)S(=O)(=O)NCC2=CC=CC=C2)(O)O
InChI
InChI=1S/C14H16BNO4S/c1-11-7-8-14(13(9-11)15(17)18)21(19,20)16-10-12-5-3-2-4-6-12/h2-9,16-18H,10H2,1H3
InChIKey
HHRKXIUUPXKKLE-UHFFFAOYSA-N
Synonyms
2-(N-Benzylsulfamoyl)-5-methylphenylboronic acid (2-(N-Benzylsulfamoyl)-5-methylphenyl)boronic acid [2-(benzylsulfamoyl)-5-methylphenyl]boronic acid MFCD11053856 [2-(benzylsulfamoyl)-5-methyl-phenyl]boronic acid

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
81.47
TPSA
86.63

LogP / Solubility

WLOGP
0.15
MLOGP
0.15
XLogP3
0.15
Consensus LogP
0.15
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
Class (SILICOS-IT)
Moderately 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)
-4.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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