CAS RN: 1268249-72-4
4-((4-Chlorobenzylidene)amino)benzenesulfonamide
- Product code: SSC-034049
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1268249-72-4 / 4-[(4-chlorophenyl)methylideneamino]benzenesulfonamide
Basic Information
CAS
1268249-72-4
Multi CAS
No
Molecular Formula
C13H11ClN2O2S
Molecular Weight
294.760000
Exact Mass
294.022977
SMILES
C1=CC(=CC=C1C=NC2=CC=C(C=C2)S(=O)(=O)N)Cl
InChI
InChI=1S/C13H11ClN2O2S/c14-11-3-1-10(2-4-11)9-16-12-5-7-13(8-6-12)19(15,17)18/h1-9H,(H2,15,17,18)
InChIKey
VQQSDPZPWPCNKN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
76.52
TPSA
72.52
LogP / Solubility
WLOGP
2.74
MLOGP
2.42
XLogP3
2.4
Consensus LogP
2.52
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.21
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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