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CAS 17560-54-2 2-(acetylamino)-5-(aminosulphonyl)-4-chlorobenzoic acid molecular structure lightbox
CAS RN: 17560-54-2

2-(acetylamino)-5-(aminosulphonyl)-4-chlorobenzoic acid

  • Product code: SSC-077037
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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 17560-54-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

17560-54-2 / 2-acetamido-4-chloro-5-sulfamoylbenzoic acid

Standard CAS: 17560-54-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17560-54-2
Multi CAS
No
Molecular Formula
C9H9ClN2O5S
Molecular Weight
292.700000
Exact Mass
291.992070
SMILES
CC(=O)NC1=CC(=C(C=C1C(=O)O)S(=O)(=O)N)Cl
InChI
InChI=1S/C9H9ClN2O5S/c1-4(13)12-7-3-6(10)8(18(11,16)17)2-5(7)9(14)15/h2-3H,1H3,(H,12,13)(H,14,15)(H2,11,16,17)
InChIKey
YUHXSVUWDBFINU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
64.09
TPSA
126.56

LogP / Solubility

WLOGP
0.64
MLOGP
0.58
XLogP3
0.4
Consensus LogP
0.54
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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