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CAS 1331186-01-6 1-((4-BroMo-2-fluorophenyl)sulfonyl)-4-Methylpiperidine molecular structure lightbox
CAS RN: 1331186-01-6

1-((4-BroMo-2-fluorophenyl)sulfonyl)-4-Methylpiperidine

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250207 250mg In stock Shanghai Inquiry
  • Product code: LINB905314
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1331186-01-6 / 1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylpiperidine

Standard CAS: 1331186-01-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1331186-01-6
Multi CAS
No
Molecular Formula
C12H15BrFNO2S
Molecular Weight
336.220000
Exact Mass
334.999090
SMILES
CC1CCN(CC1)S(=O)(=O)C2=C(C=C(C=C2)Br)F
InChI
InChI=1S/C12H15BrFNO2S/c1-9-4-6-15(7-5-9)18(16,17)12-3-2-10(13)8-11(12)14/h2-3,8-9H,4-7H2,1H3
InChIKey
UGABWPDHLPCAPB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
71.26
TPSA
37.38

LogP / Solubility

WLOGP
3.01
MLOGP
2.66
XLogP3
3.1
Consensus LogP
2.92
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.63

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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