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CAS 1001394-95-1 1-(benzenesulfonyl)-4-bromo-6-fluoro-1H-indole molecular structure lightbox
CAS RN: 1001394-95-1

1-(benzenesulfonyl)-4-bromo-6-fluoro-1H-indole

  • Product code: SSC-000526
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1001394-95-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1001394-95-1 / 1-(benzenesulfonyl)-4-bromo-6-fluoroindole

1-(benzenesulfonyl)-4-bromo-6-fluoro-1H-indole | MFCD29060181 | 4-Bromo-6-fluoro-1-(phenylsulfonyl)-1H-indole

Standard CAS: 1001394-95-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1001394-95-1
Multi CAS
No
Molecular Formula
C14H9BrFNO2S
Molecular Weight
354.200000
Exact Mass
352.952140
SMILES
C1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C2C=C(C=C3Br)F
InChI
InChI=1S/C14H9BrFNO2S/c15-13-8-10(16)9-14-12(13)6-7-17(14)20(18,19)11-4-2-1-3-5-11/h1-9H
InChIKey
CZEXVNDQUSHRPL-UHFFFAOYSA-N
Synonyms
1-(benzenesulfonyl)-4-bromo-6-fluoro-1H-indole MFCD29060181 4-Bromo-6-fluoro-1-(phenylsulfonyl)-1H-indole 1H-Indole, 4-bromo-6-fluoro-1-(phenylsulfonyl)- 1-(benzenesulfonyl)-4-bromo-6-fluoroindole

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
78.62
TPSA
39.07

LogP / Solubility

WLOGP
3.78
MLOGP
3.34
XLogP3
4
Consensus LogP
3.71
Log S (ESOL)
-4.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.34
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.2

Drug-likeness / Medicinal Chemistry

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

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