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CAS 1469930-90-2 N-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide molecular structure lightbox
CAS RN: 1469930-90-2

N-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251003 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1469930-90-2
  • Purity/Analytical Methods: >99.0%
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1469930-90-2 / N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide

Standard CAS: 1469930-90-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1469930-90-2
Multi CAS
No
Molecular Formula
C14H22BNO4S
Molecular Weight
311.200000
Exact Mass
311.136260
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)NS(=O)(=O)CC
InChI
InChI=1S/C14H22BNO4S/c1-6-21(17,18)16-12-9-7-8-11(10-12)15-19-13(2,3)14(4,5)20-15/h7-10,16H,6H2,1-5H3
InChIKey
GNVOWCSWASNGAD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
85.24
TPSA
64.63

LogP / Solubility

WLOGP
1.75
MLOGP
1.55
XLogP3
1.75
Consensus LogP
1.68
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.38

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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