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CAS 18226-11-4 N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide molecular structure lightbox
CAS RN: 18226-11-4

N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250512 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS18226-11-4
  • Purity/Analytical Methods: >99.0%
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18226-11-4 / N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide

Standard CAS: 18226-11-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18226-11-4
Multi CAS
No
Molecular Formula
C8H10N2O5S
Molecular Weight
246.240000
Exact Mass
246.031043
SMILES
C1=CC=C(C(=C1)[N+](=O)[O-])S(=O)(=O)NCCO
InChI
InChI=1S/C8H10N2O5S/c11-6-5-9-16(14,15)8-4-2-1-3-7(8)10(12)13/h1-4,9,11H,5-6H2
InChIKey
UUFFUHLKZMSVPW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
55.37
TPSA
109.54

LogP / Solubility

WLOGP
-0.13
MLOGP
-0.11
XLogP3
0.1
Consensus LogP
-0.05
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-1.48
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
Class (SILICOS-IT)
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)
-4.32

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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