CAS RN: 1152274-54-8
N,3-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251204 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1152274-54-8
- Purity/Analytical Methods: >99.0%
1152274-54-8 / N,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
N,3-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide | 2-Methyl-4-(N-methylsulfamoyl)phenylboronic acid, pinacol ester | MFCD17926512
Basic Information
CAS
1152274-54-8
Multi CAS
Yes
Molecular Formula
C14H22BNO4S
Molecular Weight
311.200000
Exact Mass
311.136260
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)S(=O)(=O)NC)C
InChI
InChI=1S/C14H22BNO4S/c1-10-9-11(21(17,18)16-6)7-8-12(10)15-19-13(2,3)14(4,5)20-15/h7-9,16H,1-6H3
InChIKey
PFEPMCOWYYWTNT-UHFFFAOYSA-N
Synonyms
N,3-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
2-Methyl-4-(N-methylsulfamoyl)phenylboronic acid, pinacol ester
MFCD17926512
C14H22BNO4S
Benzenesulfonamide, N,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
83.14
TPSA
64.63
LogP / Solubility
WLOGP
1.2
MLOGP
1.07
XLogP3
1.2
Consensus LogP
1.16
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
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)
-3.76
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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