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CAS 856562-51-1 (S)-N-(4-bromobenzylidene)-2-methylpropane-2-sulfinamide molecular structure lightbox
CAS RN: 856562-51-1

(S)-N-(4-bromobenzylidene)-2-methylpropane-2-sulfinamide

  • Product code: SSC-194150
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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 856562-51-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

856562-51-1 / (NE)-N-[(4-bromophenyl)methylidene]-2-methylpropane-2-sulfinamide

Standard CAS: 856562-51-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
856562-51-1
Multi CAS
Yes
Molecular Formula
BC11H14ORnS
Molecular Weight
288.210000
Exact Mass
286.997950
InChI
InChI=1S/C11H14BrNOS/c1-11(2,3)15(14)13-8-9-4-6-10(12)7-5-9/h4-8H,1-3H3/b13-8+
InChIKey
LDRVYZUIUHRGAW-MDWZMJQESA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
69.63
TPSA
29.43

LogP / Solubility

WLOGP
3.33
MLOGP
2.94
XLogP3
2.7
Consensus LogP
2.99
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.54
Class (SILICOS-IT)
Slightly 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)
-2.11

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
2

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