CAS RN: 1411975-60-4
(R)-2-Methyl-1-((2-nitrophenyl)sulfonyl)-1,4-diazepane hydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251110 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1411975-60-4
- Purity/Analytical Methods: >99.0%
1411975-60-4 / (2R)-2-methyl-1-(2-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
Basic Information
CAS
1411975-60-4
Multi CAS
No
Molecular Formula
C12H18ClN3O4S
Molecular Weight
335.810000
Exact Mass
335.070655
SMILES
C[C@@H]1CNCCCN1S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-].Cl
InChI
InChI=1S/C12H17N3O4S.ClH/c1-10-9-13-7-4-8-14(10)20(18,19)12-6-3-2-5-11(12)15(16)17;/h2-3,5-6,10,13H,4,7-9H2,1H3;1H/t10-;/m1./s1
InChIKey
ZAEBEUHUVPKQHK-HNCPQSOCSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
81.18
TPSA
92.55
LogP / Solubility
WLOGP
1.39
MLOGP
1.24
XLogP3
1.39
Consensus LogP
1.34
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
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)
-3.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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