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CAS 817635-93-1 N-[({4-[(benzylamino)sulfonyl]phenyl}amino)carbonothioyl]benzamide molecular structure lightbox
CAS RN: 817635-93-1

N-[({4-[(benzylamino)sulfonyl]phenyl}amino)carbonothioyl]benzamide

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250728 5mg / 10mg / 25mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS817635-93-1
  • Purity/Analytical Methods: >99.0%
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817635-93-1 / N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]benzamide

Standard CAS: 817635-93-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
817635-93-1
Multi CAS
No
Molecular Formula
C21H19N3O3S2
Molecular Weight
425.500000
Exact Mass
425.086784
InChI
InChI=1S/C21H19N3O3S2/c25-20(17-9-5-2-6-10-17)24-21(28)23-18-11-13-19(14-12-18)29(26,27)22-15-16-7-3-1-4-8-16/h1-14,22H,15H2,(H2,23,24,25,28)
InChIKey
RYIRRFWVFHEXTH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
3
Molar refractivity
117.04
TPSA
87.3

LogP / Solubility

WLOGP
3.29
MLOGP
2.92
XLogP3
4
Consensus LogP
3.4
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.88
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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