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CAS 6335-26-8 N,N-DIETHYL 3-NITROBENZENESULFONAMIDE molecular structure lightbox
CAS RN: 6335-26-8

N,N-DIETHYL 3-NITROBENZENESULFONAMIDE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260210 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS6335-26-8
  • Purity/Analytical Methods: >99.0%
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6335-26-8 / N,N-diethyl-3-nitrobenzenesulfonamide

Standard CAS: 6335-26-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6335-26-8
Multi CAS
Yes
Molecular Formula
C10H14N2O4S
Molecular Weight
258.300000
Exact Mass
258.067428
InChI
InChI=1S/C10H14N2O4S/c1-3-11(4-2)17(15,16)10-7-5-6-9(8-10)12(13)14/h5-8H,3-4H2,1-2H3
InChIKey
HOGKOBQIINJDJM-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
1.1
Consensus LogP
1.39
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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