CAS RN: 600130-11-8

4-chloro-N-(5,5-dimethyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide

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  • Product code: starshine_CAS600130-11-8
  • Purity/Analytical Methods: >99.0%
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600130-11-8 / 4-chloro-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)benzenesulfonamide

Standard CAS: 600130-11-8 Multi CAS: No

Basic Information

CAS
600130-11-8
Multi CAS
No
Molecular Formula
C15H15CLN2O3S2
Molecular Weight
370.900000
Exact Mass
370.021262
InChI
InChI=1S/C15H15ClN2O3S2/c1-15(2)7-11-13(12(19)8-15)22-14(17-11)18-23(20,21)10-5-3-9(16)4-6-10/h3-6H,7-8H2,1-2H3,(H,17,18)
InChIKey
DNYOPSAKENBBFX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
90.81
TPSA
76.13

LogP / Solubility

WLOGP
3.75
MLOGP
3.32
XLogP3
3.7
Consensus LogP
3.59
Log S (ESOL)
-4.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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