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CAS 792954-01-9 N-(4-AMINOPHENYL)-2,3-DIHYDRO-1,4-BENZODIOXINE-6-SULFONAMIDE molecular structure lightbox
CAS RN: 792954-01-9

N-(4-AMINOPHENYL)-2,3-DIHYDRO-1,4-BENZODIOXINE-6-SULFONAMIDE

  • Product code: SSC-188500
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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: 0.25g
  • 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 792954-01-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

792954-01-9 / N-(4-aminophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

Standard CAS: 792954-01-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
792954-01-9
Multi CAS
No
Molecular Formula
C14H14N2O4S
Molecular Weight
306.340000
Exact Mass
306.067428
InChI
InChI=1S/C14H14N2O4S/c15-10-1-3-11(4-2-10)16-21(17,18)12-5-6-13-14(9-12)20-8-7-19-13/h1-6,9,16H,7-8,15H2
InChIKey
MRXWTLVVPGOSNX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
79.09
TPSA
90.65

LogP / Solubility

WLOGP
1.84
MLOGP
1.63
XLogP3
1.5
Consensus LogP
1.66
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.28

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
Yes
Synthetic Accessibility
2.5

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