5058-0046 Screening compound: 2-{2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]ethoxy}ethyl 4-fluorobenzoate

5058-0046 Screening compound: 2-{2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]ethoxy}ethyl 4-fluorobenzoate
5058-0046 Screening compound: 2-{2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]ethoxy}ethyl 4-fluorobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5058-0046
2-{2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]ethoxy}ethyl 4-fluorobenzoate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

5058-0046

Molecular Formula

C18H17FN2O5S (C18 H17 FN2 O5 S)

Compound Name

2-{2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]ethoxy}ethyl 4-fluorobenzoate

IUPAC name

2-{2-[(11-dioxo-1lambda62-benzothiazol-3-yl)amino]ethoxy}ethyl 4-fluorobenzoate

SMILES

O=C(c(cc1)ccc1F)OCCOCCNC(c1c2cccc1)=NS2(=O)=O

InChI

InChI=1S/C18H17FN2O5S/c19-14-7-5-13(6-8-14)18(22)26-12-11-25-10-9-20-17-15-3-1-2-4-16(15)27(23,24)21-17/h1-8H,9-12H2,(H,20,21)

InChI Key

HLDWJMHDDFNCNH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03110332

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

392.41

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.123

Distribution Coefficient, logD

2.123

Water Solubility, LogSw

-2.97

Polar Surface Area

81.327

Acid Dissociation Constant (pKa)

11.33

Base Dissociation Constant (pKb)

-2.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

5058-0046 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Library (67538 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Others
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 5058-0046 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5058-0046?
Check Price and Availability of 5058-0046, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5058-0046 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5058-0046
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5058-0046
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 5058-0046 available by request