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CAS 1235406-41-3 3-cyano-N-(2,4-dimethoxybenzyl)-4-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide molecular structure lightbox
CAS RN: 1235406-41-3

3-cyano-N-(2,4-dimethoxybenzyl)-4-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

  • Product code: SSC-027262
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1235406-41-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

1235406-41-3 / 3-cyano-N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

Standard CAS: 1235406-41-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1235406-41-3
Multi CAS
No
Molecular Formula
C18H15FN4O4S2
Molecular Weight
434.500000
Exact Mass
434.051875
SMILES
COC1=CC(=C(C=C1)CN(C2=NC=NS2)S(=O)(=O)C3=CC(=C(C=C3)F)C#N)OC
InChI
InChI=1S/C18H15FN4O4S2/c1-26-14-4-3-12(17(8-14)27-2)10-23(18-21-11-22-28-18)29(24,25)15-5-6-16(19)13(7-15)9-20/h3-8,11H,10H2,1-2H3
InChIKey
CESPBYKHQFWTEN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
17
Fraction Csp3
0.17
Rotatable bonds
7
H-bond acceptors
8
Molar refractivity
103.94
TPSA
105.41

LogP / Solubility

WLOGP
2.96
MLOGP
2.63
XLogP3
3.1
Consensus LogP
2.9
Log S (ESOL)
-4.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.78
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)
-3.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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