CAS RN: 437718-20-2
N-(5-Aminopentyl)-2-nitrobenzenesulfonamide Hydrochloride
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: ICTA1661
- Purity/Analytical Methods: >98.0%(T)
437718-20-2 / N-(5-aminopentyl)-2-nitrobenzenesulfonamide;hydrochloride
Basic Information
CAS
437718-20-2
Multi CAS
Yes
Molecular Formula
C11H18CLN3O4S
Molecular Weight
323.800000
Exact Mass
323.070655
InChI
InChI=1S/C11H17N3O4S.ClH/c12-8-4-1-5-9-13-19(17,18)11-7-3-2-6-10(11)14(15)16;/h2-3,6-7,13H,1,4-5,8-9,12H2;1H
InChIKey
USGKSPTYZQTIRH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
2
Molar refractivity
78.44
TPSA
115.33
LogP / Solubility
WLOGP
1.42
MLOGP
1.27
XLogP3
1.42
Consensus LogP
1.37
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
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)
-3.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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