CAS RN: 736154-60-2
Benzenesulfonamide, 3,4-difluoro-N-(4-pyridinylmethyl)-
Product Availability
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS736154-60-2
- Purity/Analytical Methods: >99.0%
736154-60-2 / 3,4-difluoro-N-(pyridin-4-ylmethyl)benzenesulfonamide
Basic Information
CAS
736154-60-2
Multi CAS
No
Molecular Formula
C12F2H10N2O2S
Molecular Weight
284.280000
Exact Mass
284.043105
InChI
InChI=1S/C12H10F2N2O2S/c13-11-2-1-10(7-12(11)14)19(17,18)16-8-9-3-5-15-6-4-9/h1-7,16H,8H2
InChIKey
BMPWOBNXZUHLQC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.62
TPSA
59.06
LogP / Solubility
WLOGP
1.84
MLOGP
1.63
XLogP3
1.5
Consensus LogP
1.66
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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