CAS RN: 61450-06-4
2-CHLORO-5-CHLOROSULPHONYL BENZENESULFONAMIDE
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS61450-06-4
- Purity/Analytical Methods: >99.0%
61450-06-4 / 4-chloro-3-sulfamoylbenzenesulfonyl chloride
Basic Information
CAS
61450-06-4
Multi CAS
Yes
Molecular Formula
C6H5CL2NO4S2
Molecular Weight
290.100000
Exact Mass
288.903705
InChI
InChI=1S/C6H5Cl2NO4S2/c7-5-2-1-4(14(8,10)11)3-6(5)15(9,12)13/h1-3H,(H2,9,12,13)
InChIKey
CADAUKUITLKLMI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
55.86
TPSA
94.3
LogP / Solubility
WLOGP
0.91
MLOGP
0.82
XLogP3
0.8
Consensus LogP
0.84
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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