5591-1457 Screening compound: ethyl 5-[N-(4-bromobenzenesulfonyl)butanamido]-2-methyl-1-benzofuran-3-carboxylate

5591-1457 Screening compound: ethyl 5-[N-(4-bromobenzenesulfonyl)butanamido]-2-methyl-1-benzofuran-3-carboxylate
5591-1457 Screening compound: ethyl 5-[N-(4-bromobenzenesulfonyl)butanamido]-2-methyl-1-benzofuran-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5591-1457
ethyl 5-[N-(4-bromobenzenesulfonyl)butanamido]-2-methyl-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

5591-1457

Molecular Formula

C22H22BrNO6S (C22 H22 BrNO6 S)

Compound Name

ethyl 5-[N-(4-bromobenzenesulfonyl)butanamido]-2-methyl-1-benzofuran-3-carboxylate

IUPAC name

ethyl 5-[N-(4-bromobenzenesulfonyl)butanamido]-2-methyl-1-benzofuran-3-carboxylate

SMILES

CCCC(N(c(cc1)cc2c1oc(C)c2C(OCC)=O)S(c(cc1)ccc1Br)(=O)=O)=O

InChI

InChI=1S/C22H22BrNO6S/c1-4-6-20(25)24(31(27,28)17-10-7-15(23)8-11-17)16-9-12-19-18(13-16)21(14(3)30-19)22(26)29-5-2/h7-13H,4-6H2,1-3H3

InChI Key

LLYJKWHJXHQFOA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02345687

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

508.39

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.331

Distribution Coefficient, logD

5.331

Water Solubility, LogSw

-5.51

Polar Surface Area

73.991

Acid Dissociation Constant (pKa)

20.98

Base Dissociation Constant (pKb)

-15.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

5591-1457 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 5591-1457 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5591-1457?
Check Price and Availability of 5591-1457, 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 5591-1457 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5591-1457
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5591-1457
  • 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 5591-1457 available by request