Y042-4298 Screening compound: 4-[3-oxo-1,2-benzisothiazol-2(3H)-yl]-N-[4-(trifluoromethoxy)phenyl]butanamide

Y042-4298 Screening compound: 4-[3-oxo-1,2-benzisothiazol-2(3H)-yl]-N-[4-(trifluoromethoxy)phenyl]butanamide
Y042-4298 Screening compound: 4-[3-oxo-1,2-benzisothiazol-2(3H)-yl]-N-[4-(trifluoromethoxy)phenyl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y042-4298
4-[3-oxo-1,2-benzisothiazol-2(3H)-yl]-N-[4-(trifluoromethoxy)phenyl]butanamide

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

Y042-4298

Molecular Formula

C18H15F3N2O3S (C18 H15 F3 N2 O3 S)

Compound Name

4-[3-oxo-1,2-benzisothiazol-2(3H)-yl]-N-[4-(trifluoromethoxy)phenyl]butanamide

IUPAC name

4-(3-oxo-23-dihydro-12-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide

SMILES

O=C(CCCN1Sc(cccc2)c2C1=O)Nc(cc1)ccc1OC(F)(F)F

InChI

InChI=1S/C18H15F3N2O3S/c19-18(20,21)26-13-9-7-12(8-10-13)22-16(24)6-3-11-23-17(25)14-4-1-2-5-15(14)27-23/h1-2,4-5,7-10H,3,6,11H2,(H,22,24)

InChI Key

SAWWMSCNKHBXCZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD13758361

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.39

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.447

Distribution Coefficient, logD

3.447

Water Solubility, LogSw

-3.96

Polar Surface Area

46.692

Acid Dissociation Constant (pKa)

12.20

Base Dissociation Constant (pKb)

3.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.22

Y042-4298 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y042-4298 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y042-4298?
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What is the minimum amount of Y042-4298 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y042-4298
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y042-4298
  • 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 Y042-4298 available by request