![CAS 100627-39-2 METHYL 2-[(3-ETHOXYCARBONYL-PROPYL)-(TOLUENE-4-SULFONYL)-AMINO]-BENZOATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/100627-39-2(2).gif)
CAS RN: 100627-39-2
METHYL 2-[(3-ETHOXYCARBONYL-PROPYL)-(TOLUENE-4-SULFONYL)-AMINO]-BENZOATE
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.20251124 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS100627-39-2
- Purity/Analytical Methods: >99.0%
100627-39-2 / methyl 2-[(4-ethoxy-4-oxobutyl)-(4-methylphenyl)sulfonylamino]benzoate
Methyl 2-(N-(4-ethoxy-4-oxobutyl)-4-methylphenylsulfonamido)benzoate | Methyl 2-[(3-ethoxycarbonyl-propyl)-(toluene-4-sulfonyl)-amino]-benzoate | MFCD00666419
Basic Information
CAS
100627-39-2
Multi CAS
No
Molecular Formula
C21H25NO6S
Molecular Weight
419.500000
Exact Mass
419.140259
SMILES
CCOC(=O)CCCN(C1=CC=CC=C1C(=O)OC)S(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C21H25NO6S/c1-4-28-20(23)10-7-15-22(19-9-6-5-8-18(19)21(24)27-3)29(25,26)17-13-11-16(2)12-14-17/h5-6,8-9,11-14H,4,7,10,15H2,1-3H3
InChIKey
MJSQCFDXCIVWRA-UHFFFAOYSA-N
Synonyms
Methyl 2-(N-(4-ethoxy-4-oxobutyl)-4-methylphenylsulfonamido)benzoate
Methyl 2-[(3-ethoxycarbonyl-propyl)-(toluene-4-sulfonyl)-amino]-benzoate
MFCD00666419
2-[(3-Ethoxycarbonyl-propyl)-(toluene-4-sulfonyl)-amino]-benzoic acid methyl ester
methyl 2-[(4-ethoxy-4-oxobutyl)-(4-methylphenyl)sulfonylamino]benzoate
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
9
H-bond acceptors
6
Molar refractivity
109.36
TPSA
89.98
LogP / Solubility
WLOGP
3.32
MLOGP
2.95
XLogP3
3.4
Consensus LogP
3.22
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.22
Class (SILICOS-IT)
Insoluble
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)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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