S342-0559 Screening compound: 2-methylbenzyl 2-(4-methoxybenzyl)-5-methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2,6-thiadiazine-4-carboxylate

S342-0559 Screening compound: 2-methylbenzyl 2-(4-methoxybenzyl)-5-methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2,6-thiadiazine-4-carboxylate
S342-0559 Screening compound: 2-methylbenzyl 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 S342-0559
2-methylbenzyl 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

S342-0559

Molecular Formula

C21H22N2O5S (C21 H22 N2 O5 S)

Compound Name

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

IUPAC name

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

SMILES

Cc1c(COC(C(C(C)=N2)=CN(Cc(cc3)ccc3OC)S2(=O)=O)=O)cccc1

InChI

InChI=1S/C21H22N2O5S/c1-15-6-4-5-7-18(15)14-28-21(24)20-13-23(29(25,26)22-16(20)2)12-17-8-10-19(27-3)11-9-17/h4-11,13H,12,14H2,1-3H3

InChI Key

IYDYJJBVOCVPKJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28998533

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.48

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.113

Distribution Coefficient, logD

3.113

Water Solubility, LogSw

-3.18

Polar Surface Area

70.900

Acid Dissociation Constant (pKa)

26.42

Base Dissociation Constant (pKb)

-7.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

S342-0559 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 S342-0559 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S342-0559?
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What is the minimum amount of S342-0559 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S342-0559
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S342-0559
  • 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 S342-0559 available by request