K781-7026 Screening compound: 3-({4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}sulfonyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide

K781-7026 Screening compound: 3-({4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}sulfonyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide
K781-7026 Screening compound: 3-({4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}sulfonyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-7026
3-({4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}sulfonyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide

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

K781-7026

Molecular Formula

C27H28FN3O6S (C27 H28 FN3 O6 S)

Compound Name

3-({4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}sulfonyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide

IUPAC name

3-({4-[(2H-13-benzodioxol-5-yl)methyl]piperazin-1-yl}sulfonyl)-N-(4-ethoxyphenyl)-4-fluorobenzamide

SMILES

CCOc(cc1)ccc1NC(c(cc1)cc(S(N2CCN(Cc(cc3)cc4c3OCO4)CC2)(=O)=O)c1F)=O

InChI

InChI=1S/C27H28FN3O6S/c1-2-35-22-7-5-21(6-8-22)29-27(32)20-4-9-23(28)26(16-20)38(33,34)31-13-11-30(12-14-31)17-19-3-10-24-25(15-19)37-18-36-24/h3-10,15-16H,2,11-14,17-18H2,1H3,(H,29,32)

InChI Key

WVXDNUBTBMNISR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15094683

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

541.6

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.967

Distribution Coefficient, logD

3.866

Water Solubility, LogSw

-3.97

Polar Surface Area

82.820

Acid Dissociation Constant (pKa)

9.29

Base Dissociation Constant (pKb)

6.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.63

K781-7026 in Drug Discovery

Included in Screening Libraries

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

CNS Targets (44014 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with K781-7026 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-7026?
Check Price and Availability of K781-7026, 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 K781-7026 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-7026
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-7026
  • 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 K781-7026 available by request