4676-0592 Screening compound: 2-({2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl}sulfanyl)benzoic acid

4676-0592 Screening compound: 2-({2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl}sulfanyl)benzoic acid
4676-0592 Screening compound: 2-({2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl}sulfanyl)benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4676-0592
2-({2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl}sulfanyl)benzoic acid

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

4676-0592

Molecular Formula

C18H12F3NO4S (C18 H12 F3 NO4 S)

Compound Name

2-({2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl}sulfanyl)benzoic acid

IUPAC name

2-({25-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl}sulfanyl)benzoic acid

SMILES

OC(c(cccc1)c1SC(CC(N1c2c(C(F)(F)F)cccc2)=O)C1=O)=O

InChI

InChI=1S/C18H12F3NO4S/c19-18(20,21)11-6-2-3-7-12(11)22-15(23)9-14(16(22)24)27-13-8-4-1-5-10(13)17(25)26/h1-8,14H,9H2,(H,25,26)/t14-/m0/s1

InChI Key

ZZRMMAFSBJHWHS-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD01164848

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

395.36

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.100

Distribution Coefficient, logD

0.488

Water Solubility, LogSw

-3.46

Polar Surface Area

57.265

Acid Dissociation Constant (pKa)

4.79

Base Dissociation Constant (pKb)

-7.01

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.70

4676-0592 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4676-0592 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4676-0592?
Check Price and Availability of 4676-0592, 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 4676-0592 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4676-0592
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4676-0592
  • 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 4676-0592 available by request