D257-0696 Screening compound: N~1~,N~1~-diethyl-2-{[2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetyl]amino}benzamide

D257-0696 Screening compound: N~1~,N~1~-diethyl-2-{[2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetyl]amino}benzamide
D257-0696 Screening compound: N~1~,N~1~-diethyl-2-{[2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetyl]amino}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D257-0696
N~1~,N~1~-diethyl-2-{[2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetyl]amino}benzamide

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

D257-0696

Molecular Formula

C20H21N3O5S (C20 H21 N3 O5 S)

Compound Name

N~1~,N~1~-diethyl-2-{[2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetyl]amino}benzamide

IUPAC name

NN-diethyl-2-[2-(113-trioxo-23-dihydro-1lambda62-benzothiazol-2-yl)acetamido]benzamide

SMILES

CCN(CC)C(c(cccc1)c1NC(CN(C(c1c2cccc1)=O)S2(=O)=O)=O)=O

InChI

InChI=1S/C20H21N3O5S/c1-3-22(4-2)19(25)14-9-5-7-11-16(14)21-18(24)13-23-20(26)15-10-6-8-12-17(15)29(23,27)28/h5-12H,3-4,13H2,1-2H3,(H,21,24)

InChI Key

KMWQYHKBIMKOBX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06753227

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.47

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.132

Distribution Coefficient, logD

1.131

Water Solubility, LogSw

-2.49

Polar Surface Area

83.567

Acid Dissociation Constant (pKa)

10.13

Base Dissociation Constant (pKb)

-1.64

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

D257-0696 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with D257-0696 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D257-0696?
Check Price and Availability of D257-0696, 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 D257-0696 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D257-0696
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D257-0696
  • 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 D257-0696 available by request