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CAS 96-57-1 N,N-dimethyl-2-nitrotoluene-4-sulphonamide molecular structure lightbox
CAS RN: 96-57-1

N,N-dimethyl-2-nitrotoluene-4-sulphonamide

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250615 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS96-57-1
  • Purity/Analytical Methods: >99.0%
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96-57-1 / N,N,4-trimethyl-3-nitrobenzenesulfonamide

Standard CAS: 96-57-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
96-57-1
Multi CAS
Yes
Molecular Formula
C9H12N2O4S
Molecular Weight
244.270000
Exact Mass
244.051778
InChI
InChI=1S/C9H12N2O4S/c1-7-4-5-8(6-9(7)11(12)13)16(14,15)10(2)3/h4-6H,1-3H3
InChIKey
HUMQVESBHAREIH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
58.71
TPSA
80.52

LogP / Solubility

WLOGP
1.15
MLOGP
1.02
XLogP3
1.6
Consensus LogP
1.26
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.39

Drug-likeness / Medicinal Chemistry

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

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