CAS RN: 2260974-52-3
Azepane-4-sulfonamide hydrochloride
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS2260974-52-3
- Purity/Analytical Methods: >99.0%
2260974-52-3 / azepane-4-sulfonamide;hydrochloride
Basic Information
CAS
2260974-52-3
Multi CAS
No
Molecular Formula
C6H15ClN2O2S
Molecular Weight
214.710000
Exact Mass
214.054277
SMILES
C1CC(CCNC1)S(=O)(=O)N.Cl
InChI
InChI=1S/C6H14N2O2S.ClH/c7-11(9,10)6-2-1-4-8-5-3-6;/h6,8H,1-5H2,(H2,7,9,10);1H
InChIKey
DCWKJQGACPRXSM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
50.86
TPSA
72.19
LogP / Solubility
WLOGP
-0.16
MLOGP
-0.14
XLogP3
-0.16
Consensus LogP
-0.15
Log S (ESOL)
-1
Class (ESOL)
Soluble
Log S (Ali)
-1.2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.04
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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