CAS RN: 22185-11-1
2-(dimethylsulfamoyl)benzoic acid
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS22185-11-1
- Purity/Analytical Methods: >99.0%
22185-11-1 / 2-(dimethylsulfamoyl)benzoic acid
Basic Information
CAS
22185-11-1
Multi CAS
No
Molecular Formula
C9H11NO4S
Molecular Weight
229.260000
Exact Mass
229.040879
SMILES
CN(C)S(=O)(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C9H11NO4S/c1-10(2)15(13,14)8-6-4-3-5-7(8)9(11)12/h3-6H,1-2H3,(H,11,12)
InChIKey
QZSWMTLFMZCAKU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.27
TPSA
74.68
LogP / Solubility
WLOGP
0.64
MLOGP
0.56
XLogP3
0.6
Consensus LogP
0.6
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.04
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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