![CAS 209481-24-3 5-Chloro-N-[4-methoxy-3-(1-piperazinyl)phenyl]-3-methylbenzo[b]thiophene-2-sulfonamide hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/209481-24-3.gif)
CAS RN: 209481-24-3
5-Chloro-N-[4-methoxy-3-(1-piperazinyl)phenyl]-3-methylbenzo[b]thiophene-2-sulfonamide hydrochloride
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS209481-24-3
- Purity/Analytical Methods: >99.0%
209481-24-3 / 5-chloro-N-(4-methoxy-3-piperazin-1-ylphenyl)-3-methyl-1-benzothiophene-2-sulfonamide;hydrochloride
Basic Information
CAS
209481-24-3
Multi CAS
No
Molecular Formula
C20H23Cl2N3O3S2
Molecular Weight
488.500000
Exact Mass
487.055789
SMILES
CC1=C(SC2=C1C=C(C=C2)Cl)S(=O)(=O)NC3=CC(=C(C=C3)OC)N4CCNCC4.Cl
InChI
InChI=1S/C20H22ClN3O3S2.ClH/c1-13-16-11-14(21)3-6-19(16)28-20(13)29(25,26)23-15-4-5-18(27-2)17(12-15)24-9-7-22-8-10-24;/h3-6,11-12,22-23H,7-10H2,1-2H3;1H
InChIKey
RMXZRJYGJMSDQK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
15
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
127.71
TPSA
70.67
LogP / Solubility
WLOGP
4.5
MLOGP
4
XLogP3
4.5
Consensus LogP
4.33
Log S (ESOL)
-5.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.17
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)
-2.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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