7861-0054 Screening compound: 1-{4-[(difluoromethyl)sulfanyl]phenyl}-3-{[4-(morpholin-4-yl)phenyl]amino}pyrrolidine-2,5-dione

7861-0054 Screening compound: 1-{4-[(difluoromethyl)sulfanyl]phenyl}-3-{[4-(morpholin-4-yl)phenyl]amino}pyrrolidine-2,5-dione
7861-0054 Screening compound: 1-{4-[(difluoromethyl)sulfanyl]phenyl}-3-{[4-(morpholin-4-yl)phenyl]amino}pyrrolidine-2,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 7861-0054
1-{4-[(difluoromethyl)sulfanyl]phenyl}-3-{[4-(morpholin-4-yl)phenyl]amino}pyrrolidine-2,5-dione

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

7861-0054

Molecular Formula

C21H21F2N3O3S (C21 H21 F2 N3 O3 S)

Compound Name

1-{4-[(difluoromethyl)sulfanyl]phenyl}-3-{[4-(morpholin-4-yl)phenyl]amino}pyrrolidine-2,5-dione

IUPAC name

1-{4-[(difluoromethyl)sulfanyl]phenyl}-3-{[4-(morpholin-4-yl)phenyl]amino}pyrrolidine-25-dione

SMILES

O=C(CC(C1=O)Nc(cc2)ccc2N2CCOCC2)N1c(cc1)ccc1SC(F)F

InChI

InChI=1S/C21H21F2N3O3S/c22-21(23)30-17-7-5-16(6-8-17)26-19(27)13-18(20(26)28)24-14-1-3-15(4-2-14)25-9-11-29-12-10-25/h1-8,18,21,24H,9-13H2/t18-/m1/s1

InChI Key

YICWZNQWROIGLS-GOSISDBHSA-N

MDL Number (MFCD)

MFCD02351395

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.48

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.508

Distribution Coefficient, logD

2.508

Water Solubility, LogSw

-2.85

Polar Surface Area

50.948

Acid Dissociation Constant (pKa)

13.65

Base Dissociation Constant (pKb)

4.69

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

7861-0054 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 7861-0054 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7861-0054?
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What is the minimum amount of 7861-0054 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7861-0054
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7861-0054
  • 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 7861-0054 available by request