D399-0616 Screening compound: ethyl 5-{[2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl}-3-methyl-1-benzofuran-2-carboxylate

D399-0616 Screening compound: ethyl 5-{[2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl}-3-methyl-1-benzofuran-2-carboxylate
D399-0616 Screening compound: ethyl 5-{[2-(3-fluorophenyl)pyrrolidin-1-yl]sulfonyl}-3-methyl-1-benzofuran-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D399-0616
ethyl 5-{[2-(3-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

D399-0616

Molecular Formula

C22H22FNO5S (C22 H22 FNO5 S)

Compound Name

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

IUPAC name

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

SMILES

CCOC(c1c(C)c(cc(cc2)S(N(CCC3)C3c3cc(F)ccc3)(=O)=O)c2o1)=O

InChI

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

InChI Key

DRRLOTAWFBRSBS-IBGZPJMESA-N

MDL Number (MFCD)

MFCD10702569

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

4.692

Distribution Coefficient, logD

4.692

Water Solubility, LogSw

-4.42

Polar Surface Area

61.794

Acid Dissociation Constant (pKa)

24.04

Base Dissociation Constant (pKb)

-5.53

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.80

References: we are preparing a list of scientific research reports with D399-0616 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D399-0616?
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What is the minimum amount of D399-0616 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D399-0616
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D399-0616
  • 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 D399-0616 available by request