5536-1234 Screening compound: 4-acetamidophenyl 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-4-methanesulfonylbutanoate

5536-1234 Screening compound: 4-acetamidophenyl 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-4-methanesulfonylbutanoate
5536-1234 Screening compound: 4-acetamidophenyl 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-4-methanesulfonylbutanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5536-1234
4-acetamidophenyl 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-4-methanesulfonylbutanoate

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

5536-1234

Molecular Formula

C21H20N2O7S (C21 H20 N2 O7 S)

Compound Name

4-acetamidophenyl 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-4-methanesulfonylbutanoate

IUPAC name

4-acetamidophenyl 2-(13-dioxo-23-dihydro-1H-isoindol-2-yl)-4-methanesulfonylbutanoate

SMILES

CC(Nc(cc1)ccc1OC(C(CCS(C)(=O)=O)N(C(c1c2cccc1)=O)C2=O)=O)=O

InChI

InChI=1S/C21H20N2O7S/c1-13(24)22-14-7-9-15(10-8-14)30-21(27)18(11-12-31(2,28)29)23-19(25)16-5-3-4-6-17(16)20(23)26/h3-10,18H,11-12H2,1-2H3,(H,22,24)/t18-/m0/s1

InChI Key

RRGWYJLNLPOGGR-SFHVURJKSA-N

MDL Number (MFCD)

MFCD03605123

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.47

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.294

Distribution Coefficient, logD

1.294

Water Solubility, LogSw

-2.28

Polar Surface Area

101.341

Acid Dissociation Constant (pKa)

12.61

Base Dissociation Constant (pKb)

0.82

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.80

5536-1234 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 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

References: we are preparing a list of scientific research reports with 5536-1234 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5536-1234?
Check Price and Availability of 5536-1234, 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 5536-1234 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5536-1234
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5536-1234
  • 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 5536-1234 available by request