![CAS 1803003-68-0 N-[4-[[4-(1-Methylethyl)-1-piperazinyl]sulfonyl]phenyl]-2-nitro-4-(trifluoromethyl)benzamide hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1803003-68-0.gif)
CAS RN: 1803003-68-0
N-[4-[[4-(1-Methylethyl)-1-piperazinyl]sulfonyl]phenyl]-2-nitro-4-(trifluoromethyl)benzamide hydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260618 | 10mg / 25mg / 100mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1803003-68-0
- Purity/Analytical Methods: >99.0%
1803003-68-0 / 2-nitro-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(trifluoromethyl)benzamide
Basic Information
CAS
1803003-68-0
Multi CAS
No
Molecular Formula
C21H23F3N4O5S
Molecular Weight
500.500000
Exact Mass
500.134126
SMILES
CC(C)N1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C21H23F3N4O5S.ClH/c1-14(2)26-9-11-27(12-10-26)34(32,33)17-6-4-16(5-7-17)25-20(29)18-8-3-15(21(22,23)24)13-19(18)28(30)31;/h3-8,13-14H,9-12H2,1-2H3,(H,25,29);1H
InChIKey
ULUOUAGDTULBRZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
117.96
TPSA
112.86
LogP / Solubility
WLOGP
3.58
MLOGP
3.19
XLogP3
3.2
Consensus LogP
3.32
Log S (ESOL)
-5.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.61
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)
-3.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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