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CAS 1184814-60-5 Benzenemethanesulfonamide, 3-bromo-4-fluoro- molecular structure lightbox
CAS RN: 1184814-60-5

Benzenemethanesulfonamide, 3-bromo-4-fluoro-

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Batchno.20260429 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1184814-60-5
  • Purity/Analytical Methods: >99.0%
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1184814-60-5 / (3-bromo-4-fluorophenyl)methanesulfonamide

(3-bromo-4-fluorophenyl)methanesulfonamide | MFCD12783426 | (3-bromo-4-fluorophenyl) Methanesulfonamide

Standard CAS: 1184814-60-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1184814-60-5
Multi CAS
No
Molecular Formula
C7H7BrFNO2S
Molecular Weight
268.110000
Exact Mass
266.936490
SMILES
C1=CC(=C(C=C1CS(=O)(=O)N)Br)F
InChI
InChI=1S/C7H7BrFNO2S/c8-6-3-5(1-2-7(6)9)4-13(10,11)12/h1-3H,4H2,(H2,10,11,12)
InChIKey
BUXHMTCLGISAEO-UHFFFAOYSA-N
Synonyms
(3-bromo-4-fluorophenyl)methanesulfonamide MFCD12783426 (3-bromo-4-fluorophenyl) Methanesulfonamide AKOS010295614 BS-48020

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.91
TPSA
60.16

LogP / Solubility

WLOGP
1.38
MLOGP
1.22
XLogP3
1.2
Consensus LogP
1.27
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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