K261-2116 Screening compound: 3-[(4-nitrobenzyl)sulfanyl]-1lambda~6~,2,4-benzothiadiazine-1,1(4H)-dione

K261-2116 Screening compound: 3-[(4-nitrobenzyl)sulfanyl]-1lambda~6~,2,4-benzothiadiazine-1,1(4H)-dione
K261-2116 Screening compound: 3-[(4-nitrobenzyl)sulfanyl]-1lambda~6~,2,4-benzothiadiazine-1,1(4H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound K261-2116
3-[(4-nitrobenzyl)sulfanyl]-1lambda~6~,2,4-benzothiadiazine-1,1(4H)-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

K261-2116

Molecular Formula

C14H11N3O4S2 (C14 H11 N3 O4 S2)

Compound Name

3-[(4-nitrobenzyl)sulfanyl]-1lambda~6~,2,4-benzothiadiazine-1,1(4H)-dione

IUPAC name

3-{[(4-nitrophenyl)methyl]sulfanyl}-4H-1lambda624-benzothiadiazine-11-dione

SMILES

[O-][N+](c1ccc(CSC(Nc2c3cccc2)=NS3(=O)=O)cc1)=O

InChI

InChI=1S/C14H11N3O4S2/c18-17(19)11-7-5-10(6-8-11)9-22-14-15-12-3-1-2-4-13(12)23(20,21)16-14/h1-8H,9H2,(H,15,16)

InChI Key

WSXQKFLLOVBBMX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08138494

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

349.39

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.377

Distribution Coefficient, logD

2.342

Water Solubility, LogSw

-2.65

Polar Surface Area

86.087

Acid Dissociation Constant (pKa)

8.48

Base Dissociation Constant (pKb)

0.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.10

K261-2116 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K261-2116 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K261-2116?
Check Price and Availability of K261-2116, 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 K261-2116 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K261-2116
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K261-2116
  • 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 K261-2116 available by request