CAS RN: 21230-00-2
N-(3-aminopropyl)-N-ethyl-4-methylbenzenesulfonamide
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250630 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINN927208
21230-00-2 / N-(3-aminopropyl)-N-ethyl-4-methylbenzenesulfonamide
Basic Information
CAS
21230-00-2
Multi CAS
No
Molecular Formula
C12H20N2O2S
Molecular Weight
256.370000
Exact Mass
256.124549
SMILES
CCN(CCCN)S(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C12H20N2O2S/c1-3-14(10-4-9-13)17(15,16)12-7-5-11(2)6-8-12/h5-8H,3-4,9-10,13H2,1-2H3
InChIKey
OXMDFAJCRWXMCU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.28
TPSA
63.4
LogP / Solubility
WLOGP
1.35
MLOGP
1.2
XLogP3
1.2
Consensus LogP
1.25
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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