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CAS 1482500-76-4 2-Isopropoxy-N-(2-(3-(trifluoromethylsulfonyl)phenylcarbamoyl)phenyl)benzamide molecular structure lightbox
CAS RN: 1482500-76-4

2-Isopropoxy-N-(2-(3-(trifluoromethylsulfonyl)phenylcarbamoyl)phenyl)benzamide

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  • Product code: starshine_CAS1482500-76-4
  • Purity/Analytical Methods: >99.0%
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1482500-76-4 / 2-[(2-propan-2-yloxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide

Standard CAS: 1482500-76-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1482500-76-4
Multi CAS
No
Molecular Formula
C24H21F3N2O5S
Molecular Weight
506.500000
Exact Mass
506.112327
SMILES
CC(C)OC1=CC=CC=C1C(=O)NC2=CC=CC=C2C(=O)NC3=CC(=CC=C3)S(=O)(=O)C(F)(F)F
InChI
InChI=1S/C24H21F3N2O5S/c1-15(2)34-21-13-6-4-11-19(21)23(31)29-20-12-5-3-10-18(20)22(30)28-16-8-7-9-17(14-16)35(32,33)24(25,26)27/h3-15H,1-2H3,(H,28,30)(H,29,31)
InChIKey
RSYHJSDOGMSLDH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.17
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
124.24
TPSA
101.57

LogP / Solubility

WLOGP
5.27
MLOGP
4.68
XLogP3
5.4
Consensus LogP
5.12
Log S (ESOL)
-6.22
Class (ESOL)
Insoluble
Log S (Ali)
-7.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.17
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.07

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
2.5

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