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CAS 17459-03-9 N1,N1-DIMETHYL-4-NITROBENZENE-1-SULFONAMIDE molecular structure lightbox
CAS RN: 17459-03-9

N1,N1-DIMETHYL-4-NITROBENZENE-1-SULFONAMIDE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260613 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS17459-03-9
  • Purity/Analytical Methods: >99.0%
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17459-03-9 / N,N-dimethyl-4-nitrobenzenesulfonamide

Standard CAS: 17459-03-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17459-03-9
Multi CAS
No
Molecular Formula
C8H10N2O4S
Molecular Weight
230.240000
Exact Mass
230.036128
SMILES
CN(C)S(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C8H10N2O4S/c1-9(2)15(13,14)8-5-3-7(4-6-8)10(11)12/h3-6H,1-2H3
InChIKey
ZCWXRMBVAKOURU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
53.97
TPSA
80.52

LogP / Solubility

WLOGP
0.85
MLOGP
0.75
XLogP3
1.2
Consensus LogP
0.93
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
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)
-3.52

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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