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CAS 35450-53-4 p-(2-acetamidoethyl)benzenesulphonyl chloride molecular structure lightbox
CAS RN: 35450-53-4

p-(2-acetamidoethyl)benzenesulphonyl chloride

  • Product code: SSC-142451
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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 35450-53-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

35450-53-4 / 4-(2-acetamidoethyl)benzenesulfonyl chloride

Standard CAS: 35450-53-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
35450-53-4
Multi CAS
No
Molecular Formula
C10H12CLNO3S
Molecular Weight
261.730000
Exact Mass
261.022642
InChI
InChI=1S/C10H12ClNO3S/c1-8(13)12-7-6-9-2-4-10(5-3-9)16(11,14)15/h2-5H,6-7H2,1H3,(H,12,13)
InChIKey
VSHNWNOZERVVNK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.87
TPSA
63.24

LogP / Solubility

WLOGP
1.29
MLOGP
1.14
XLogP3
1.5
Consensus LogP
1.31
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.4

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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