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CAS 2527-58-4 2,2′-dithiobis[N-methylbenzamide] molecular structure lightbox
CAS RN: 2527-58-4

2,2′-dithiobis[N-methylbenzamide]

  • Product code: SSC-121075
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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 2527-58-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

2527-58-4 / N-methyl-2-[[2-(methylcarbamoyl)phenyl]disulfanyl]benzamide

Standard CAS: 2527-58-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2527-58-4
Multi CAS
No
Molecular Formula
C16H16N2O2S2
Molecular Weight
332.400000
Exact Mass
332.065320
SMILES
CNC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)NC
InChI
InChI=1S/C16H16N2O2S2/c1-17-15(19)11-7-3-5-9-13(11)21-22-14-10-6-4-8-12(14)16(20)18-2/h3-10H,1-2H3,(H,17,19)(H,18,20)
InChIKey
JEVCLNJEBFWVPD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
91.38
TPSA
58.2

LogP / Solubility

WLOGP
3.21
MLOGP
2.84
XLogP3
2.6
Consensus LogP
2.88
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.08
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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