4456-0521 Screening compound: pentyl 2-methyl-5-(4-methylbenzenesulfonamido)-1-benzofuran-3-carboxylate

4456-0521 Screening compound: pentyl 2-methyl-5-(4-methylbenzenesulfonamido)-1-benzofuran-3-carboxylate
4456-0521 Screening compound: pentyl 2-methyl-5-(4-methylbenzenesulfonamido)-1-benzofuran-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4456-0521
pentyl 2-methyl-5-(4-methylbenzenesulfonamido)-1-benzofuran-3-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

4456-0521

Molecular Formula

C22H25NO5S (C22 H25 NO5 S)

Compound Name

pentyl 2-methyl-5-(4-methylbenzenesulfonamido)-1-benzofuran-3-carboxylate

IUPAC name

pentyl 2-methyl-5-(4-methylbenzenesulfonamido)-1-benzofuran-3-carboxylate

SMILES

CCCCCOC(c1c(C)oc(cc2)c1cc2NS(c1ccc(C)cc1)(=O)=O)=O

InChI

InChI=1S/C22H25NO5S/c1-4-5-6-13-27-22(24)21-16(3)28-20-12-9-17(14-19(20)21)23-29(25,26)18-10-7-15(2)8-11-18/h7-12,14,23H,4-6,13H2,1-3H3

InChI Key

IHQUUCYAGRFCDS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03470678

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.51

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.817

Distribution Coefficient, logD

5.771

Water Solubility, LogSw

-5.39

Polar Surface Area

69.883

Acid Dissociation Constant (pKa)

8.35

Base Dissociation Constant (pKb)

-11.23

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

4456-0521 in Drug Discovery

Included in Screening Libraries

ACE2 Library (3043 compounds)

CORONAVIRUS Library (20774 compounds)

SH2 Library (10483 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Endocrine
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with 4456-0521 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4456-0521?
Check Price and Availability of 4456-0521, 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 4456-0521 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4456-0521
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4456-0521
  • 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 4456-0521 available by request