K261-3079 Screening compound: 2-[2-(2,6-dimethylphenyl)-1,1,3-trioxo-2,3-dihydro-1lambda~6~,2,4-benzothiadiazin-4(1H)-yl]-N~1~-(4-fluorobenzyl)acetamide

K261-3079 Screening compound: 2-[2-(2,6-dimethylphenyl)-1,1,3-trioxo-2,3-dihydro-1lambda~6~,2,4-benzothiadiazin-4(1H)-yl]-N~1~-(4-fluorobenzyl)acetamide
K261-3079 Screening compound: 2-[2-(2,6-dimethylphenyl)-1,1,3-trioxo-2,3-dihydro-1lambda~6~,2,4-benzothiadiazin-4(1H)-yl]-N~1~-(4-fluorobenzyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K261-3079
2-[2-(2,6-dimethylphenyl)-1,1,3-trioxo-2,3-dihydro-1lambda~6~,2,4-benzothiadiazin-4(1H)-yl]-N~1~-(4-fluorobenzyl)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

K261-3079

Molecular Formula

C24H22FN3O4S (C24 H22 FN3 O4 S)

Compound Name

2-[2-(2,6-dimethylphenyl)-1,1,3-trioxo-2,3-dihydro-1lambda~6~,2,4-benzothiadiazin-4(1H)-yl]-N~1~-(4-fluorobenzyl)acetamide

IUPAC name

2-[2-(26-dimethylphenyl)-113-trioxo-34-dihydro-2H-1lambda624-benzothiadiazin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide

SMILES

Cc1cccc(C)c1N(C(N(CC(NCc(cc1)ccc1F)=O)c1c2cccc1)=O)S2(=O)=O

InChI

InChI=1S/C24H22FN3O4S/c1-16-6-5-7-17(2)23(16)28-24(30)27(20-8-3-4-9-21(20)33(28,31)32)15-22(29)26-14-18-10-12-19(25)13-11-18/h3-13H,14-15H2,1-2H3,(H,26,29)

InChI Key

BKLSCLYNNBCUJX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15085261

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

467.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.961

Distribution Coefficient, logD

3.961

Water Solubility, LogSw

-4.00

Polar Surface Area

70.612

Acid Dissociation Constant (pKa)

12.91

Base Dissociation Constant (pKb)

-0.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

K261-3079 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 K261-3079 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K261-3079?
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What is the minimum amount of K261-3079 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K261-3079
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K261-3079
  • 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 K261-3079 available by request