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CAS 1331185-87-5 1-[(4-Bromo-2-fluorophenyl)sulfonyl]-4-ethylpiperazine molecular structure lightbox
CAS RN: 1331185-87-5

1-[(4-Bromo-2-fluorophenyl)sulfonyl]-4-ethylpiperazine

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Batchno.20250906 250mg In stock Shanghai Inquiry
  • Product code: LINB905313
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1331185-87-5 / 1-(4-bromo-2-fluorophenyl)sulfonyl-4-ethylpiperazine

Standard CAS: 1331185-87-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1331185-87-5
Multi CAS
No
Molecular Formula
C12H16BrFN2O2S
Molecular Weight
351.240000
Exact Mass
350.009990
SMILES
CCN1CCN(CC1)S(=O)(=O)C2=C(C=C(C=C2)Br)F
InChI
InChI=1S/C12H16BrFN2O2S/c1-2-15-5-7-16(8-6-15)19(17,18)12-4-3-10(13)9-11(12)14/h3-4,9H,2,5-8H2,1H3
InChIKey
DEPKQOVBLYZUJK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
74.97
TPSA
40.62

LogP / Solubility

WLOGP
1.91
MLOGP
1.7
XLogP3
2
Consensus LogP
1.87
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
Class (SILICOS-IT)
Poorly 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)
-3.5

Drug-likeness / Medicinal Chemistry

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

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