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CAS 1416367-02-6 N-cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide molecular structure lightbox
CAS RN: 1416367-02-6

N-cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260611 25mg / 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: LINN905433
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1416367-02-6 / N-cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

Standard CAS: 1416367-02-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1416367-02-6
Multi CAS
No
Molecular Formula
C15H22BNO4S
Molecular Weight
323.200000
Exact Mass
323.136260
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)S(=O)(=O)NC3CC3
InChI
InChI=1S/C15H22BNO4S/c1-14(2)15(3,4)21-16(20-14)11-6-5-7-13(10-11)22(18,19)17-12-8-9-12/h5-7,10,12,17H,8-9H2,1-4H3
InChIKey
REIQGTSBQOCLNJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
85.5
TPSA
64.63

LogP / Solubility

WLOGP
1.43
MLOGP
1.27
XLogP3
1.43
Consensus LogP
1.38
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-3.68

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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