CAS RN: 1988004-17-6
1988004-17-6
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250721 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1988004-17-6
- Purity/Analytical Methods: >99.0%
1988004-17-6 / N-(2-chloro-4-iodophenyl)-4-methylbenzenesulfonamide
Basic Information
CAS
1988004-17-6
Multi CAS
No
Molecular Formula
C13H11ClINO2S
Molecular Weight
407.650000
Exact Mass
406.924380
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=C(C=C2)I)Cl
InChI
InChI=1S/C13H11ClINO2S/c1-9-2-5-11(6-3-9)19(17,18)16-13-7-4-10(15)8-12(13)14/h2-8,16H,1H3
InChIKey
FDVRVTLILGSTHQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
86.16
TPSA
46.17
LogP / Solubility
WLOGP
4.05
MLOGP
3.59
XLogP3
3.7
Consensus LogP
3.78
Log S (ESOL)
-5.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.03
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)
-2.33
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
1.5
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