C114-0095 Screening compound: N~1~-(4-bromo-3-methylphenyl)-2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetamide

C114-0095 Screening compound: N~1~-(4-bromo-3-methylphenyl)-2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetamide
C114-0095 Screening compound: N~1~-(4-bromo-3-methylphenyl)-2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C114-0095
N~1~-(4-bromo-3-methylphenyl)-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

C114-0095

Molecular Formula

C16H13BrN2O4S (C16 H13 BrN2 O4 S)

Compound Name

N~1~-(4-bromo-3-methylphenyl)-2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetamide

IUPAC name

N-(4-bromo-3-methylphenyl)-2-(113-trioxo-23-dihydro-1lambda62-benzothiazol-2-yl)acetamide

SMILES

Cc(cc(cc1)NC(CN(C(c2c3cccc2)=O)S3(=O)=O)=O)c1Br

InChI

InChI=1S/C16H13BrN2O4S/c1-10-8-11(6-7-13(10)17)18-15(20)9-19-16(21)12-4-2-3-5-14(12)24(19,22)23/h2-8H,9H2,1H3,(H,18,20)

InChI Key

KKIOIOCDXMDPAK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03784874

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.26

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.659

Distribution Coefficient, logD

2.659

Water Solubility, LogSw

-3.31

Polar Surface Area

68.333

Acid Dissociation Constant (pKa)

11.43

Base Dissociation Constant (pKb)

-1.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

C114-0095 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 C114-0095 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C114-0095?
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What is the minimum amount of C114-0095 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C114-0095
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C114-0095
  • 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 C114-0095 available by request