C114-0091 Screening compound: N~1~-[3-(trifluoromethyl)phenyl]-2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetamide

C114-0091 Screening compound: N~1~-[3-(trifluoromethyl)phenyl]-2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetamide
C114-0091 Screening compound: N~1~-[3-(trifluoromethyl)phenyl]-2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C114-0091
N~1~-[3-(trifluoromethyl)phenyl]-2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetamide

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

C114-0091

Molecular Formula

C16H11F3N2O4S (C16 H11 F3 N2 O4 S)

Compound Name

N~1~-[3-(trifluoromethyl)phenyl]-2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetamide

IUPAC name

N-[3-(trifluoromethyl)phenyl]-2-(113-trioxo-23-dihydro-1lambda62-benzothiazol-2-yl)acetamide

SMILES

O=C(CN(C(c1c2cccc1)=O)S2(=O)=O)Nc1cc(C(F)(F)F)ccc1

InChI

InChI=1S/C16H11F3N2O4S/c17-16(18,19)10-4-3-5-11(8-10)20-14(22)9-21-15(23)12-6-1-2-7-13(12)26(21,24)25/h1-8H,9H2,(H,20,22)

InChI Key

QMMVGGAWCAUNCP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02954326

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

384.34

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.528

Distribution Coefficient, logD

2.528

Water Solubility, LogSw

-3.25

Polar Surface Area

68.333

Acid Dissociation Constant (pKa)

10.64

Base Dissociation Constant (pKb)

-1.61

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

C114-0091 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C114-0091 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C114-0091?
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What is the minimum amount of C114-0091 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C114-0091
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C114-0091
  • 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 C114-0091 available by request