CAS RN: 1261939-26-7
2-Chloro-4-(2-N,N-dimethylsulfamoylphenyl)benzoic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260514 | 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1261939-26-7
- Purity/Analytical Methods: >99.0%
1261939-26-7 / 2-chloro-4-[2-(dimethylsulfamoyl)phenyl]benzoic acid
Basic Information
CAS
1261939-26-7
Multi CAS
No
Molecular Formula
C15H14ClNO4S
Molecular Weight
339.800000
Exact Mass
339.033207
SMILES
CN(C)S(=O)(=O)C1=CC=CC=C1C2=CC(=C(C=C2)C(=O)O)Cl
InChI
InChI=1S/C15H14ClNO4S/c1-17(2)22(20,21)14-6-4-3-5-11(14)10-7-8-12(15(18)19)13(16)9-10/h3-9H,1-2H3,(H,18,19)
InChIKey
CUJDYYKXRFEKKF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
84.72
TPSA
74.68
LogP / Solubility
WLOGP
2.96
MLOGP
2.62
XLogP3
2.9
Consensus LogP
2.83
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
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)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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