S342-0597 Screening compound: 3-fluoro-4-methoxybenzyl 2-(4-methoxybenzyl)-5-methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2,6-thiadiazine-4-carboxylate

S342-0597 Screening compound: 3-fluoro-4-methoxybenzyl 2-(4-methoxybenzyl)-5-methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2,6-thiadiazine-4-carboxylate
S342-0597 Screening compound: 3-fluoro-4-methoxybenzyl 2-(4-methoxybenzyl)-5-methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2,6-thiadiazine-4-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound S342-0597
3-fluoro-4-methoxybenzyl 2-(4-methoxybenzyl)-5-methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2,6-thiadiazine-4-carboxylate

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

S342-0597

Molecular Formula

C21H21FN2O6S (C21 H21 FN2 O6 S)

Compound Name

3-fluoro-4-methoxybenzyl 2-(4-methoxybenzyl)-5-methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2,6-thiadiazine-4-carboxylate

IUPAC name

(3-fluoro-4-methoxyphenyl)methyl 2-[(4-methoxyphenyl)methyl]-5-methyl-11-dioxo-2H-1lambda626-thiadiazine-4-carboxylate

SMILES

CC(C(C(OCc(cc1)cc(F)c1OC)=O)=CN1Cc(cc2)ccc2OC)=NS1(=O)=O

InChI

InChI=1S/C21H21FN2O6S/c1-14-18(21(25)30-13-16-6-9-20(29-3)19(22)10-16)12-24(31(26,27)23-14)11-15-4-7-17(28-2)8-5-15/h4-10,12H,11,13H2,1-3H3

InChI Key

PNNNJQXNKVSQER-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28998547

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.47

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.542

Distribution Coefficient, logD

2.542

Water Solubility, LogSw

-2.92

Polar Surface Area

78.531

Acid Dissociation Constant (pKa)

26.42

Base Dissociation Constant (pKb)

-7.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

S342-0597 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S342-0597 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S342-0597?
Check Price and Availability of S342-0597, 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 S342-0597 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S342-0597
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S342-0597
  • 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 S342-0597 available by request