D399-0335 Screening compound: ethyl 5-{[2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonyl}-3-methyl-1-benzofuran-2-carboxylate

D399-0335 Screening compound: ethyl 5-{[2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonyl}-3-methyl-1-benzofuran-2-carboxylate
D399-0335 Screening compound: ethyl 5-{[2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonyl}-3-methyl-1-benzofuran-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D399-0335
ethyl 5-{[2-(4-methoxyphenyl)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

D399-0335

Molecular Formula

C23H25NO6S (C23 H25 NO6 S)

Compound Name

ethyl 5-{[2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonyl}-3-methyl-1-benzofuran-2-carboxylate

IUPAC name

ethyl 5-{[2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonyl}-3-methyl-1-benzofuran-2-carboxylate

SMILES

CCOC(c1c(C)c(cc(cc2)S(N(CCC3)C3c(cc3)ccc3OC)(=O)=O)c2o1)=O

InChI

InChI=1S/C23H25NO6S/c1-4-29-23(25)22-15(2)19-14-18(11-12-21(19)30-22)31(26,27)24-13-5-6-20(24)16-7-9-17(28-3)10-8-16/h7-12,14,20H,4-6,13H2,1-3H3/t20-/m0/s1

InChI Key

MQJPWIYWXOUWRM-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD14826484

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.52

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.587

Distribution Coefficient, logD

4.587

Water Solubility, LogSw

-4.34

Polar Surface Area

69.338

Acid Dissociation Constant (pKa)

24.43

Base Dissociation Constant (pKb)

-5.53

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.80

D399-0335 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D399-0335 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D399-0335?
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What is the minimum amount of D399-0335 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D399-0335
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D399-0335
  • 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 D399-0335 available by request