CAS RN: 100130-48-1
5-chloro-2,1,3-benzothiadiazole-4-sulfonyl chloride(SALTDATA: FREE)
Product Availability
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- Product code: starshine_CAS100130-48-1
- Purity/Analytical Methods: >99.0%
100130-48-1 / 5-chloro-2,1,3-benzothiadiazole-4-sulfonyl chloride
5-chloro-2,1,3-benzothiadiazole-4-sulfonyl chloride | MFCD09028339 | 5-Chlorobenzo[c][1,2,5]thiadiazole-4-sulfonyl chloride
Basic Information
CAS
100130-48-1
Multi CAS
No
Molecular Formula
C6H2Cl2N2O2S2
Molecular Weight
269.100000
Exact Mass
267.893475
SMILES
C1=CC2=NSN=C2C(=C1Cl)S(=O)(=O)Cl
InChI
InChI=1S/C6H2Cl2N2O2S2/c7-3-1-2-4-5(10-13-9-4)6(3)14(8,11)12/h1-2H
InChIKey
JLRRVYGVTOFMCM-UHFFFAOYSA-N
Synonyms
5-chloro-2,1,3-benzothiadiazole-4-sulfonyl chloride
MFCD09028339
5-Chlorobenzo[c][1,2,5]thiadiazole-4-sulfonyl chloride
2,1,3-benzothiadiazole-4-sulfonyl chloride, 5-chloro-
5-chloro-2,1,3-benzothiadiazole-4-sulfonyl chloride(SALTDATA: FREE)
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
55.46
TPSA
59.92
LogP / Solubility
WLOGP
2.27
MLOGP
2.01
XLogP3
2.4
Consensus LogP
2.23
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.75
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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