7213-0336 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-4-{[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}butanamide

7213-0336 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-4-{[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}butanamide
7213-0336 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-4-{[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 7213-0336
N-(2H-1,3-benzodioxol-5-yl)-4-{[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}butanamide

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

7213-0336

Molecular Formula

C20H16F3N3O4S (C20 H16 F3 N3 O4 S)

Compound Name

N-(2H-1,3-benzodioxol-5-yl)-4-{[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}butanamide

IUPAC name

N-(2H-13-benzodioxol-5-yl)-4-{[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}butanamide

SMILES

O=C(CCCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc(cc1)cc2c1OCO2

InChI

InChI=1S/C20H16F3N3O4S/c21-20(22,23)17-10-13(14-3-1-7-28-14)25-19(26-17)31-8-2-4-18(27)24-12-5-6-15-16(9-12)30-11-29-15/h1,3,5-7,9-10H,2,4,8,11H2,(H,24,27)

InChI Key

ZMBIOAXSLWDDIF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03110812

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

451.43

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.188

Distribution Coefficient, logD

4.188

Water Solubility, LogSw

-4.27

Polar Surface Area

65.832

Acid Dissociation Constant (pKa)

11.22

Base Dissociation Constant (pKb)

3.61

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

7213-0336 in Drug Discovery

Included in Screening Libraries

CNS targets activity set (6557 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 7213-0336 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7213-0336?
Check Price and Availability of 7213-0336, 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 7213-0336 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7213-0336
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7213-0336
  • 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 7213-0336 available by request