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CAS 331943-04-5 N-De(4-sulfonaMidophenyl)-N’-(4-sulfonaMidophenyl) Celecoxib molecular structure lightbox
CAS RN: 331943-04-5

N-De(4-sulfonaMidophenyl)-N’-(4-sulfonaMidophenyl) Celecoxib

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250816 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS331943-04-5
  • Purity/Analytical Methods: >99.0%
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331943-04-5 / 4-[3-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

Standard CAS: 331943-04-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
331943-04-5
Multi CAS
No
Molecular Formula
C17F3H14N3O2S
Molecular Weight
381.400000
Exact Mass
381.075882
InChI
InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)23(22-15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
InChIKey
LGIMTMFJBCXYRP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
17
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
90.11
TPSA
77.98

LogP / Solubility

WLOGP
3.51
MLOGP
3.11
XLogP3
3.4
Consensus LogP
3.34
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.42
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
Yes
Log Kp (skin permeation)
-2.55

Drug-likeness / Medicinal Chemistry

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

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