D399-0560 Screening compound: ethyl 5-{[2-(2-fluorophenyl)pyrrolidin-1-yl]sulfonyl}-3-methyl-1-benzofuran-2-carboxylate

D399-0560 Screening compound: ethyl 5-{[2-(2-fluorophenyl)pyrrolidin-1-yl]sulfonyl}-3-methyl-1-benzofuran-2-carboxylate
D399-0560 Screening compound: ethyl 5-{[2-(2-fluorophenyl)pyrrolidin-1-yl]sulfonyl}-3-methyl-1-benzofuran-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D399-0560
ethyl 5-{[2-(2-fluorophenyl)pyrrolidin-1-yl]sulfonyl}-3-methyl-1-benzofuran-2-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

D399-0560

Molecular Formula

C22H22FNO5S (C22 H22 FNO5 S)

Compound Name

ethyl 5-{[2-(2-fluorophenyl)pyrrolidin-1-yl]sulfonyl}-3-methyl-1-benzofuran-2-carboxylate

IUPAC name

ethyl 5-{[2-(2-fluorophenyl)pyrrolidin-1-yl]sulfonyl}-3-methyl-1-benzofuran-2-carboxylate

SMILES

CCOC(c1c(C)c(cc(cc2)S(N(CCC3)C3c(cccc3)c3F)(=O)=O)c2o1)=O

InChI

InChI=1S/C22H22FNO5S/c1-3-28-22(25)21-14(2)17-13-15(10-11-20(17)29-21)30(26,27)24-12-6-9-19(24)16-7-4-5-8-18(16)23/h4-5,7-8,10-11,13,19H,3,6,9,12H2,1-2H3/t19-/m0/s1

InChI Key

XFHLIPJYVLEBIG-IBGZPJMESA-N

MDL Number (MFCD)

MFCD10702797

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.48

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.771

Distribution Coefficient, logD

4.771

Water Solubility, LogSw

-4.55

Polar Surface Area

61.794

Acid Dissociation Constant (pKa)

24.43

Base Dissociation Constant (pKb)

-5.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.80

D399-0560 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with D399-0560 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D399-0560?
Check Price and Availability of D399-0560, 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 D399-0560 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D399-0560
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D399-0560
  • 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 D399-0560 available by request