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CAS 1449236-96-7 2-chloro-N-(3-((1,1-dioxidobenzo[d]isothiazol-3-yl)amino)phenyl)acetamide molecular structure lightbox
CAS RN: 1449236-96-7

2-chloro-N-(3-((1,1-dioxidobenzo[d]isothiazol-3-yl)amino)phenyl)acetamide

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251011 1mg / 5mg / 10mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1449236-96-7
  • Purity/Analytical Methods: >99.0%
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1449236-96-7 / 2-chloro-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]acetamide

Standard CAS: 1449236-96-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1449236-96-7
Multi CAS
No
Molecular Formula
C15H12ClN3O3S
Molecular Weight
349.800000
Exact Mass
349.028790
SMILES
C1=CC=C2C(=C1)C(=NS2(=O)=O)NC3=CC(=CC=C3)NC(=O)CCl
InChI
InChI=1S/C15H12ClN3O3S/c16-9-14(20)17-10-4-3-5-11(8-10)18-15-12-6-1-2-7-13(12)23(21,22)19-15/h1-8H,9H2,(H,17,20)(H,18,19)
InChIKey
JWMFLBAPPIWNGG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
89.58
TPSA
87.63

LogP / Solubility

WLOGP
2.42
MLOGP
2.15
XLogP3
1.8
Consensus LogP
2.12
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
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)
-3.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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