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CAS 1301190-20-4 N,N-Dimethyl-N’-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamide molecular structure lightbox
CAS RN: 1301190-20-4

N,N-Dimethyl-N’-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamide

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250131 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINN905259
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1301190-20-4 / 2-[3-(dimethylsulfamoylamino)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 1301190-20-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1301190-20-4
Multi CAS
No
Molecular Formula
C14H23BN2O4S
Molecular Weight
326.200000
Exact Mass
326.147159
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)NS(=O)(=O)N(C)C
InChI
InChI=1S/C14H23BN2O4S/c1-13(2)14(3,4)21-15(20-13)11-8-7-9-12(10-11)16-22(18,19)17(5)6/h7-10,16H,1-6H3
InChIKey
WTSUHCHNMIUEFJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
88.39
TPSA
67.87

LogP / Solubility

WLOGP
1.2
MLOGP
1.07
XLogP3
1.2
Consensus LogP
1.16
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
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)
-3.86

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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