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CAS 1022050-36-7 1022050-36-7 molecular structure lightbox
CAS RN: 1022050-36-7

1022050-36-7

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250817 100mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20251103 1g In stock Shenzhen Inquiry
Batchno.20250423 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: starshine_CAS1022050-36-7
  • Purity/Analytical Methods: >99.0%
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1022050-36-7 / 4-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide

4-Bromo-n-(4-fluoro-3-(trifluoromethyl)phenyl)benzenesulfonamide | 4-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide | MFCD13891235

Standard CAS: 1022050-36-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1022050-36-7
Multi CAS
No
Molecular Formula
C13H8BrF4NO2S
Molecular Weight
398.170000
Exact Mass
396.939520
SMILES
C1=CC(=CC=C1S(=O)(=O)NC2=CC(=C(C=C2)F)C(F)(F)F)Br
InChI
InChI=1S/C13H8BrF4NO2S/c14-8-1-4-10(5-2-8)22(20,21)19-9-3-6-12(15)11(7-9)13(16,17)18/h1-7,19H
InChIKey
OVFGUSAAFFGUCU-UHFFFAOYSA-N
Synonyms
4-Bromo-n-(4-fluoro-3-(trifluoromethyl)phenyl)benzenesulfonamide 4-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide MFCD13891235 C13H8BrF4NO2S AKOS008814458

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
76.35
TPSA
46.17

LogP / Solubility

WLOGP
4.41
MLOGP
3.9
XLogP3
4.1
Consensus LogP
4.14
Log S (ESOL)
-5.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.27
Class (SILICOS-IT)
Insoluble

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)
-2.02

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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