![CAS 1632125-79-1 5-fluoro-2-(2-morpholino-5-(morpholinosulfonyl)phenyl)benzo[d]isothiazol-3(2H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1632125-79-1.gif)
CAS RN: 1632125-79-1
5-fluoro-2-(2-morpholino-5-(morpholinosulfonyl)phenyl)benzo[d]isothiazol-3(2H)-one
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1632125-79-1
- Purity/Analytical Methods: >99.0%
1632125-79-1 / 5-fluoro-2-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-1,2-benzothiazol-3-one
Basic Information
CAS
1632125-79-1
Multi CAS
No
Molecular Formula
C21H22FN3O5S2
Molecular Weight
479.500000
Exact Mass
479.098491
SMILES
C1COCCN1C2=C(C=C(C=C2)S(=O)(=O)N3CCOCC3)N4C(=O)C5=C(S4)C=CC(=C5)F
InChI
InChI=1S/C21H22FN3O5S2/c22-15-1-4-20-17(13-15)21(26)25(31-20)19-14-16(32(27,28)24-7-11-30-12-8-24)2-3-18(19)23-5-9-29-10-6-23/h1-4,13-14H,5-12H2
InChIKey
FVKOFZKSMMIUTL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
15
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
8
Molar refractivity
119.99
TPSA
81.08
LogP / Solubility
WLOGP
2.05
MLOGP
1.84
XLogP3
1.6
Consensus LogP
1.83
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.96
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-4.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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