K261-2789 Screening compound: 4-[2-(1-azepanyl)-2-oxoethyl]-2-(2,5-difluorophenyl)-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione

K261-2789 Screening compound: 4-[2-(1-azepanyl)-2-oxoethyl]-2-(2,5-difluorophenyl)-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione
K261-2789 Screening compound: 4-[2-(1-azepanyl)-2-oxoethyl]-2-(2,5-difluorophenyl)-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound K261-2789
4-[2-(1-azepanyl)-2-oxoethyl]-2-(2,5-difluorophenyl)-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione

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

K261-2789

Molecular Formula

C21H21F2N3O4S (C21 H21 F2 N3 O4 S)

Compound Name

4-[2-(1-azepanyl)-2-oxoethyl]-2-(2,5-difluorophenyl)-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione

IUPAC name

4-[2-(azepan-1-yl)-2-oxoethyl]-2-(25-difluorophenyl)-34-dihydro-2H-1lambda624-benzothiadiazine-113-trione

SMILES

O=C(CN(c(cccc1)c1S(N1c(cc(cc2)F)c2F)(=O)=O)C1=O)N1CCCCCC1

InChI

InChI=1S/C21H21F2N3O4S/c22-15-9-10-16(23)18(13-15)26-21(28)25(14-20(27)24-11-5-1-2-6-12-24)17-7-3-4-8-19(17)31(26,29)30/h3-4,7-10,13H,1-2,5-6,11-12,14H2

InChI Key

RAMKTBVUMZFGIG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09249712

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.252

Distribution Coefficient, logD

3.252

Water Solubility, LogSw

-3.64

Polar Surface Area

63.165

Acid Dissociation Constant (pKa)

23.31

Base Dissociation Constant (pKb)

5.83

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

K261-2789 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with K261-2789 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K261-2789?
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What is the minimum amount of K261-2789 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K261-2789
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K261-2789
  • 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 K261-2789 available by request