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CAS 89840-82-4 N,N-Diethyl-4-nitrobenzenesulfonaMide molecular structure lightbox
CAS RN: 89840-82-4

N,N-Diethyl-4-nitrobenzenesulfonaMide

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250422 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS89840-82-4
  • Purity/Analytical Methods: >99.0%
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89840-82-4 / N,N-diethyl-4-nitrobenzenesulfonamide

Standard CAS: 89840-82-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
89840-82-4
Multi CAS
No
Molecular Formula
C10H14N2O4S
Molecular Weight
258.300000
Exact Mass
258.067428
InChI
InChI=1S/C10H14N2O4S/c1-3-11(4-2)17(15,16)10-7-5-9(6-8-10)12(13)14/h5-8H,3-4H2,1-2H3
InChIKey
SONXVVRXIQJXIP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
63.2
TPSA
80.52

LogP / Solubility

WLOGP
1.63
MLOGP
1.44
XLogP3
1.6
Consensus LogP
1.56
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.29
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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