CAS RN: 1417794-52-5
2,3-Dichloro-N-ethyl-N-pyrrolidin-2-ylMethyl-benzenesulfonaMide hydrochloride
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260616 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1417794-52-5
- Purity/Analytical Methods: >99.0%
1417794-52-5 / 2,3-dichloro-N-ethyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
Basic Information
CAS
1417794-52-5
Multi CAS
No
Molecular Formula
C13H19Cl3N2O2S
Molecular Weight
373.700000
Exact Mass
372.023282
SMILES
CCN(CC1CCCN1)S(=O)(=O)C2=C(C(=CC=C2)Cl)Cl.Cl
InChI
InChI=1S/C13H18Cl2N2O2S.ClH/c1-2-17(9-10-5-4-8-16-10)20(18,19)12-7-3-6-11(14)13(12)15;/h3,6-7,10,16H,2,4-5,8-9H2,1H3;1H
InChIKey
JZRAYRXTUFXOHB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
89.17
TPSA
49.41
LogP / Solubility
WLOGP
3.18
MLOGP
2.82
XLogP3
3.18
Consensus LogP
3.06
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.33
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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