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CAS 56542-62-2 3-cyano-N-methylbenzenesulfonamide molecular structure lightbox
CAS RN: 56542-62-2

3-cyano-N-methylbenzenesulfonamide

  • Product code: SSC-164547
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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 56542-62-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

56542-62-2 / 3-cyano-N-methylbenzenesulfonamide

Standard CAS: 56542-62-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
56542-62-2
Multi CAS
No
Molecular Formula
C8H8N2O2S
Molecular Weight
196.230000
Exact Mass
196.030649
InChI
InChI=1S/C8H8N2O2S/c1-10-13(11,12)8-4-2-3-7(5-8)6-9/h2-5,10H,1H3
InChIKey
ZFSSELQTDZWFDQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.4
TPSA
69.96

LogP / Solubility

WLOGP
0.47
MLOGP
0.41
XLogP3
0.7
Consensus LogP
0.53
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.56
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.59

Drug-likeness / Medicinal Chemistry

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

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