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CAS 26638-66-4 3,11-Dichloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepine 5,5-dioxide molecular structure lightbox
CAS RN: 26638-66-4

3,11-Dichloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepine 5,5-dioxide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250404 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS26638-66-4
  • Purity/Analytical Methods: >99.0%
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26638-66-4 / 3,11-dichloro-6-methyl-11H-benzo[c][2,1]benzothiazepine 5,5-dioxide

Standard CAS: 26638-66-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26638-66-4
Multi CAS
No
Molecular Formula
C14H11Cl2NO2S
Molecular Weight
328.200000
Exact Mass
326.988755
SMILES
CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)Cl
InChI
InChI=1S/C14H11Cl2NO2S/c1-17-12-5-3-2-4-10(12)14(16)11-7-6-9(15)8-13(11)20(17,18)19/h2-8,14H,1H3
InChIKey
FHICZIHQHGRZLE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.14
H-bond acceptors
2
Molar refractivity
81.18
TPSA
37.38

LogP / Solubility

WLOGP
3.81
MLOGP
3.37
XLogP3
3.4
Consensus LogP
3.53
Log S (ESOL)
-4.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.95
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
No
Log Kp (skin permeation)
-2.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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