C105-0946 Screening compound: 4-[3-(2,1,3-benzothiadiazole-4-sulfonyl)propanoyl]-1-(2-phenylethyl)piperazine-2,6-dione

C105-0946 Screening compound: 4-[3-(2,1,3-benzothiadiazole-4-sulfonyl)propanoyl]-1-(2-phenylethyl)piperazine-2,6-dione
C105-0946 Screening compound: 4-[3-(2,1,3-benzothiadiazole-4-sulfonyl)propanoyl]-1-(2-phenylethyl)piperazine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C105-0946
4-[3-(2,1,3-benzothiadiazole-4-sulfonyl)propanoyl]-1-(2-phenylethyl)piperazine-2,6-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

C105-0946

Molecular Formula

C21H20N4O5S2 (C21 H20 N4 O5 S2)

Compound Name

4-[3-(2,1,3-benzothiadiazole-4-sulfonyl)propanoyl]-1-(2-phenylethyl)piperazine-2,6-dione

IUPAC name

4-[3-(213-benzothiadiazole-4-sulfonyl)propanoyl]-1-(2-phenylethyl)piperazine-26-dione

SMILES

O=C(CCS(c1cccc2nsnc12)(=O)=O)N(CC(N1CCc2ccccc2)=O)CC1=O

InChI

InChI=1S/C21H20N4O5S2/c26-18(10-12-32(29,30)17-8-4-7-16-21(17)23-31-22-16)24-13-19(27)25(20(28)14-24)11-9-15-5-2-1-3-6-15/h1-8H,9-14H2

InChI Key

ASTHWYCXDLPBSQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14719865

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.55

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.976

Distribution Coefficient, logD

0.976

Water Solubility, LogSw

-2.06

Polar Surface Area

95.715

Acid Dissociation Constant (pKa)

20.96

Base Dissociation Constant (pKb)

-2.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

C105-0946 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool

References: we are preparing a list of scientific research reports with C105-0946 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C105-0946?
Check Price and Availability of C105-0946, 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 C105-0946 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C105-0946
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C105-0946
  • 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 C105-0946 available by request