CAS RN: 4029-41-8
N-(3-CHLORO-QUINOXALIN-2-YL)-4-METHYL-BENZENESULFONAMIDE
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS4029-41-8
- Purity/Analytical Methods: >99.0%
4029-41-8 / N-(3-chloroquinoxalin-2-yl)-4-methylbenzenesulfonamide
Basic Information
CAS
4029-41-8
Multi CAS
No
Molecular Formula
C15H12CLN3O2S
Molecular Weight
333.800000
Exact Mass
333.033876
InChI
InChI=1S/C15H12ClN3O2S/c1-10-6-8-11(9-7-10)22(20,21)19-15-14(16)17-12-4-2-3-5-13(12)18-15/h2-9H,1H3,(H,18,19)
InChIKey
MDPCPLUKDJWCIZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
16
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
86.54
TPSA
71.95
LogP / Solubility
WLOGP
3.39
MLOGP
3
XLogP3
3.4
Consensus LogP
3.26
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.01
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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