![CAS 149769-84-6 “S-1-[(4-Methylphenyl)sulfonyl]-2–phenyl-Aziridine” molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/149769-84-6.gif)
CAS RN: 149769-84-6
“S-1-[(4-Methylphenyl)sulfonyl]-2–phenyl-Aziridine”
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS149769-84-6
- Purity/Analytical Methods: >99.0%
149769-84-6 / (2S)-1-(4-methylphenyl)sulfonyl-2-phenylaziridine
Basic Information
CAS
149769-84-6
Multi CAS
No
Molecular Formula
C15H15NO2S
Molecular Weight
273.400000
Exact Mass
273.082350
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C[C@@H]2C3=CC=CC=C3
InChI
InChI=1S/C15H15NO2S/c1-12-7-9-14(10-8-12)19(17,18)16-11-15(16)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3/t15-,16?/m1/s1
InChIKey
KUWCTOOXSUPLAW-AAFJCEBUSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
74.25
TPSA
37.15
LogP / Solubility
WLOGP
2.74
MLOGP
2.42
XLogP3
2.7
Consensus LogP
2.62
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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