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CAS 854663-68-6 N,N’-(4,5-dicyano-1,2-phenylene) bis (4-methylbenzenesulfonamide) molecular structure lightbox
CAS RN: 854663-68-6

N,N’-(4,5-dicyano-1,2-phenylene) bis (4-methylbenzenesulfonamide)

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2 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260115 100mg / 250mg / 1g Confirm by inquiry Shanghai 5-7 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260331 100mg / 250mg / 1g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: starshine_CAS854663-68-6
  • Purity/Analytical Methods: >99.0%
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854663-68-6 / N-[4,5-dicyano-2-[(4-methylphenyl)sulfonylamino]phenyl]-4-methylbenzenesulfonamide

Standard CAS: 854663-68-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
854663-68-6
Multi CAS
No
Molecular Formula
C22H18N4O4S2
Molecular Weight
466.500000
Exact Mass
466.076947
InChI
InChI=1S/C22H18N4O4S2/c1-15-3-7-19(8-4-15)31(27,28)25-21-11-17(13-23)18(14-24)12-22(21)26-32(29,30)20-9-5-16(2)6-10-20/h3-12,25-26H,1-2H3
InChIKey
BHYVOIGNSLTKGV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
119.85
TPSA
139.92

LogP / Solubility

WLOGP
3.65
MLOGP
3.24
XLogP3
3.1
Consensus LogP
3.33
Log S (ESOL)
-5.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.44
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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