8004-9871 Screening compound: N~1~,N~1~-diethyl-2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetamide

8004-9871 Screening compound: N~1~,N~1~-diethyl-2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetamide
8004-9871 Screening compound: N~1~,N~1~-diethyl-2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8004-9871
N~1~,N~1~-diethyl-2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetamide

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

8004-9871

Molecular Formula

C13H16N2O4S (C13 H16 N2 O4 S)

Compound Name

N~1~,N~1~-diethyl-2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetamide

IUPAC name

NN-diethyl-2-(113-trioxo-23-dihydro-1lambda62-benzothiazol-2-yl)acetamide

SMILES

CCN(CC)C(CN(C(c1c2cccc1)=O)S2(=O)=O)=O

InChI

InChI=1S/C13H16N2O4S/c1-3-14(4-2)12(16)9-15-13(17)10-7-5-6-8-11(10)20(15,18)19/h5-8H,3-4,9H2,1-2H3

InChI Key

HWXDKQRFRTVUBK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00469650

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

296.35

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.315

Distribution Coefficient, logD

0.315

Water Solubility, LogSw

-2.40

Polar Surface Area

60.860

Acid Dissociation Constant (pKa)

22.53

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.50

8004-9871 in Drug Discovery

Included in Screening Libraries

Fragments Library (11262 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Structure:
  • Fragments
Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Proteases
  • Phosphatases

References: we are preparing a list of scientific research reports with 8004-9871 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8004-9871?
Check Price and Availability of 8004-9871, 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 8004-9871 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8004-9871
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8004-9871
  • 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 8004-9871 available by request