5058-0041 Screening compound: 3-[4-(4-bromobenzoyl)piperazino]-1H-1,2-benzisothiazole-1,1-dione

5058-0041 Screening compound: 3-[4-(4-bromobenzoyl)piperazino]-1H-1,2-benzisothiazole-1,1-dione
5058-0041 Screening compound: 3-[4-(4-bromobenzoyl)piperazino]-1H-1,2-benzisothiazole-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 5058-0041
3-[4-(4-bromobenzoyl)piperazino]-1H-1,2-benzisothiazole-1,1-dione

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

5058-0041

Molecular Formula

C18H16BrN3O3S (C18 H16 BrN3 O3 S)

Compound Name

3-[4-(4-bromobenzoyl)piperazino]-1H-1,2-benzisothiazole-1,1-dione

IUPAC name

3-[4-(4-bromobenzoyl)piperazin-1-yl]-1lambda62-benzothiazole-11-dione

SMILES

O=C(c(cc1)ccc1Br)N(CC1)CCN1C(c1c2cccc1)=NS2(=O)=O

InChI

InChI=1S/C18H16BrN3O3S/c19-14-7-5-13(6-8-14)18(23)22-11-9-21(10-12-22)17-15-3-1-2-4-16(15)26(24,25)20-17/h1-8H,9-12H2

InChI Key

FXLOLBAYUFAFTA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03110874

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.31

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.421

Distribution Coefficient, logD

2.421

Water Solubility, LogSw

-2.77

Polar Surface Area

59.586

Acid Dissociation Constant (pKa)

28.95

Base Dissociation Constant (pKb)

-3.70

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

5058-0041 in Drug Discovery

Included in Screening Libraries

Antiviral HBV Library (10007 compounds)

Antiviral Library (67538 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 5058-0041 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5058-0041?
Check Price and Availability of 5058-0041, 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 5058-0041 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5058-0041
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5058-0041
  • 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 5058-0041 available by request