CAS RN: 207857-19-0
1 3-DI-Z-2-(TRIFLUOROMETHYLSULFONYL)-
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.20250221 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS207857-19-0
- Purity/Analytical Methods: >99.0%
207857-19-0 / benzyl N-[N-phenylmethoxycarbonyl-N'-(trifluoromethylsulfonyl)carbamimidoyl]carbamate
Basic Information
CAS
207857-19-0
Multi CAS
No
Molecular Formula
C18H16F3N3O6S
Molecular Weight
459.400000
Exact Mass
459.071191
SMILES
C1=CC=C(C=C1)COC(=O)NC(=NS(=O)(=O)C(F)(F)F)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H16F3N3O6S/c19-18(20,21)31(27,28)24-15(22-16(25)29-11-13-7-3-1-4-8-13)23-17(26)30-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,22,23,24,25,26)
InChIKey
GLZHTZVKRCUQRB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
101.94
TPSA
123.16
LogP / Solubility
WLOGP
3.04
MLOGP
2.71
XLogP3
4.9
Consensus LogP
3.55
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.77
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.36
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
2.5
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- CAS RN: 207915-99-9
- Product Code: starshine_CAS207915-99-9
- Purity/Analytical method: >99.0%
