![CAS 397281-20-8 N-(3-chloro-4-hydroxyphenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/397281-20-8.gif)
CAS RN: 397281-20-8
N-(3-chloro-4-hydroxyphenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
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- Product code: starshine_CAS397281-20-8
- Purity/Analytical Methods: >99.0%
397281-20-8 / N-(3-chloro-4-hydroxyphenyl)-2-oxo-1H-benzo[cd]indole-6-sulfonamide
Basic Information
CAS
397281-20-8
Multi CAS
No
Molecular Formula
C17H11CLN2O4S
Molecular Weight
374.800000
Exact Mass
374.012806
InChI
InChI=1S/C17H11ClN2O4S/c18-12-8-9(4-6-14(12)21)20-25(23,24)15-7-5-13-16-10(15)2-1-3-11(16)17(22)19-13/h1-8,20-21H,(H,19,22)
InChIKey
FQWAQUPLBBOCSP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
16
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
95.83
TPSA
95.5
LogP / Solubility
WLOGP
3.57
MLOGP
3.16
XLogP3
2.9
Consensus LogP
3.21
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.42
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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