Y042-3981 Screening compound: 2-benzyl-5-{[4-(methylsulfonyl)piperazino]carbonyl}-1H-isoindole-1,3(2H)-dione

Y042-3981 Screening compound: 2-benzyl-5-{[4-(methylsulfonyl)piperazino]carbonyl}-1H-isoindole-1,3(2H)-dione
Y042-3981 Screening compound: 2-benzyl-5-{[4-(methylsulfonyl)piperazino]carbonyl}-1H-isoindole-1,3(2H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound Y042-3981
2-benzyl-5-{[4-(methylsulfonyl)piperazino]carbonyl}-1H-isoindole-1,3(2H)-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

Y042-3981

Molecular Formula

C21H21N3O5S (C21 H21 N3 O5 S)

Compound Name

2-benzyl-5-{[4-(methylsulfonyl)piperazino]carbonyl}-1H-isoindole-1,3(2H)-dione

IUPAC name

2-benzyl-5-(4-methanesulfonylpiperazine-1-carbonyl)-23-dihydro-1H-isoindole-13-dione

SMILES

CS(N(CC1)CCN1C(c(cc1)cc(C(N2Cc3ccccc3)=O)c1C2=O)=O)(=O)=O

InChI

InChI=1S/C21H21N3O5S/c1-30(28,29)23-11-9-22(10-12-23)19(25)16-7-8-17-18(13-16)21(27)24(20(17)26)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3

InChI Key

WFXNYEBJCOJMSE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD13757084

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.48

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.401

Distribution Coefficient, logD

1.401

Water Solubility, LogSw

-2.49

Polar Surface Area

77.422

Acid Dissociation Constant (pKa)

24.48

Base Dissociation Constant (pKb)

-6.36

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.57

Y042-3981 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y042-3981 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y042-3981?
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What is the minimum amount of Y042-3981 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y042-3981
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y042-3981
  • 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 Y042-3981 available by request