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CAS 259678-17-6 N-(4-Ethylbenzylidene)-4-methylbenzenesulfonamide molecular structure lightbox
CAS RN: 259678-17-6

N-(4-Ethylbenzylidene)-4-methylbenzenesulfonamide

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Batchno.20251008 100mg / 1g Out of stock 8-10 business days Inquiry
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259678-17-6 / (NE)-N-[(4-ethylphenyl)methylidene]-4-methylbenzenesulfonamide

N-(4-Ethylbenzylidene)-4-methylbenzenesulfonamide | MFCD31070610 | (E)-N-(4-Ethylbenzylidene)-4-methylbenzenesulfonamide

Standard CAS: 259678-17-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
259678-17-6
Multi CAS
Yes
Molecular Formula
C16H17NO2S
Molecular Weight
287.400000
Exact Mass
287.098000
SMILES
CCC1=CC=C(C=C1)C=NS(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C16H17NO2S/c1-3-14-6-8-15(9-7-14)12-17-20(18,19)16-10-4-13(2)5-11-16/h4-12H,3H2,1-2H3
InChIKey
AICXXMQFQOQWPE-UHFFFAOYSA-N
Synonyms
N-(4-Ethylbenzylidene)-4-methylbenzenesulfonamide MFCD31070610 (E)-N-(4-Ethylbenzylidene)-4-methylbenzenesulfonamide

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
81.78
TPSA
46.5

LogP / Solubility

WLOGP
3.37
MLOGP
2.97
XLogP3
4
Consensus LogP
3.45
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08

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
1.5

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