![CAS 127243-85-0 N-(2-[P-BROMOCINNAMYLAMINO]ETHYL)-5-ISOQUINOLINESULFONAMIDE HYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/127243-85-0.gif)
CAS RN: 127243-85-0
N-(2-[P-BROMOCINNAMYLAMINO]ETHYL)-5-ISOQUINOLINESULFONAMIDE HYDROCHLORIDE
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6 package records5 with current stock2 grade groups
- Product code: starshine_CAS127243-85-0
- Purity/Analytical Methods: >99.0%
127243-85-0 / N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide
Basic Information
CAS
127243-85-0
Multi CAS
No
Molecular Formula
C20H20BrN3O2S
Molecular Weight
446.400000
Exact Mass
445.045960
SMILES
C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCNC/C=C/C3=CC=C(C=C3)Br
InChI
InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+
InChIKey
ZKZXNDJNWUTGDK-NSCUHMNNSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
16
Fraction Csp3
0.15
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
112.98
TPSA
71.09
LogP / Solubility
WLOGP
3.58
MLOGP
3.18
XLogP3
3.5
Consensus LogP
3.42
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.49
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-2.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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