![CAS 2290608-13-6 Benzenesulfonamide, N-methyl-3-(1-methyl-1H-imidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]amino]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2290608-13-6.gif)
CAS RN: 2290608-13-6
Benzenesulfonamide, N-methyl-3-(1-methyl-1H-imidazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]amino]-
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS2290608-13-6
- Purity/Analytical Methods: >99.0%
2290608-13-6 / N-methyl-3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]benzenesulfonamide
Basic Information
CAS
2290608-13-6
Multi CAS
No
Molecular Formula
C18H17F3N4O2S
Molecular Weight
410.400000
Exact Mass
410.102431
SMILES
CNS(=O)(=O)C1=CC(=C(C=C1)NC2=CC=C(C=C2)C(F)(F)F)C3=CN(C=N3)C
InChI
InChI=1S/C18H17F3N4O2S/c1-22-28(26,27)14-7-8-16(15(9-14)17-10-25(2)11-23-17)24-13-5-3-12(4-6-13)18(19,20)21/h3-11,22,24H,1-2H3
InChIKey
LLCVDQHLYHBAHR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
17
Fraction Csp3
0.17
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
99.62
TPSA
76.02
LogP / Solubility
WLOGP
3.76
MLOGP
3.33
XLogP3
3.1
Consensus LogP
3.4
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.05
Class (SILICOS-IT)
Insoluble
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)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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