![CAS 1233-56-3 METHYL 2-([(4-METHYLPHENYL)SULFONYL]AMINO)-2-PHENYLACETATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1233-56-3.gif)
CAS RN: 1233-56-3
METHYL 2-([(4-METHYLPHENYL)SULFONYL]AMINO)-2-PHENYLACETATE
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1233-56-3
- Purity/Analytical Methods: >99.0%
1233-56-3 / methyl 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
Basic Information
CAS
1233-56-3
Multi CAS
No
Molecular Formula
C16H17NO4S
Molecular Weight
319.400000
Exact Mass
319.087829
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(C2=CC=CC=C2)C(=O)OC
InChI
InChI=1S/C16H17NO4S/c1-12-8-10-14(11-9-12)22(19,20)17-15(16(18)21-2)13-6-4-3-5-7-13/h3-11,15,17H,1-2H3
InChIKey
RUYIDMOVZKCDIJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
82.7
TPSA
72.47
LogP / Solubility
WLOGP
2.19
MLOGP
1.94
XLogP3
2.9
Consensus LogP
2.34
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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SULFOACETIC ACID
- CAS RN: 123-43-3
- Product Code: starshine_CAS123-43-3
- Purity/Analytical method: >99.0%
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