CAS RN: 1770242-73-3
1770242-73-3
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1770242-73-3
- Purity/Analytical Methods: >99.0%
1770242-73-3 / 4-bromo-N-(4-ethylphenyl)-2-fluorobenzenesulfonamide
Basic Information
CAS
1770242-73-3
Multi CAS
No
Molecular Formula
C14H13BrFNO2S
Molecular Weight
358.230000
Exact Mass
356.983440
SMILES
CCC1=CC=C(C=C1)NS(=O)(=O)C2=C(C=C(C=C2)Br)F
InChI
InChI=1S/C14H13BrFNO2S/c1-2-10-3-6-12(7-4-10)17-20(18,19)14-8-5-11(15)9-13(14)16/h3-9,17H,2H2,1H3
InChIKey
NINABJPIFOKFAH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
80.73
TPSA
46.17
LogP / Solubility
WLOGP
3.95
MLOGP
3.5
XLogP3
4
Consensus LogP
3.82
Log S (ESOL)
-4.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.75
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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