4489-8387 Screening compound: 3-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]propyl benzoate

4489-8387 Screening compound: 3-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]propyl benzoate
4489-8387 Screening compound: 3-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]propyl benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4489-8387
3-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]propyl benzoate

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

4489-8387

Molecular Formula

C17H16N2O4S (C17 H16 N2 O4 S)

Compound Name

3-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]propyl benzoate

IUPAC name

3-[(11-dioxo-1lambda62-benzothiazol-3-yl)amino]propyl benzoate

SMILES

O=C(c1ccccc1)OCCCNC(c1c2cccc1)=NS2(=O)=O

InChI

InChI=1S/C17H16N2O4S/c20-17(13-7-2-1-3-8-13)23-12-6-11-18-16-14-9-4-5-10-15(14)24(21,22)19-16/h1-5,7-10H,6,11-12H2,(H,18,19)

InChI Key

WRQJHPAROVMZAX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01230316

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

344.39

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.540

Distribution Coefficient, logD

2.540

Water Solubility, LogSw

-3.11

Polar Surface Area

73.056

Acid Dissociation Constant (pKa)

12.39

Base Dissociation Constant (pKb)

-2.51

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

4489-8387 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiparasite Library (23996 compounds)

Antiviral Library (67538 compounds)

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Agro:
  • Agro
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 4489-8387 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4489-8387?
Check Price and Availability of 4489-8387, 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 4489-8387 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4489-8387
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4489-8387
  • 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 4489-8387 available by request