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CAS 5528-10-9 N-(2-cyanoethyl)-N-ethyl-4-methylbenzenesulfonamide molecular structure lightbox
CAS RN: 5528-10-9

N-(2-cyanoethyl)-N-ethyl-4-methylbenzenesulfonamide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251123 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINN927203
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5528-10-9 / N-(2-cyanoethyl)-N-ethyl-4-methylbenzenesulfonamide

Standard CAS: 5528-10-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5528-10-9
Multi CAS
No
Molecular Formula
C12H16N2O2S
Molecular Weight
252.330000
Exact Mass
252.093249
InChI
InChI=1S/C12H16N2O2S/c1-3-14(10-4-9-13)17(15,16)12-7-5-11(2)6-8-12/h5-8H,3-4,10H2,1-2H3
InChIKey
AWKRLEMFBOCLQC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
65.84
TPSA
61.17

LogP / Solubility

WLOGP
1.92
MLOGP
1.7
XLogP3
1.5
Consensus LogP
1.71
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.9

Drug-likeness / Medicinal Chemistry

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

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