5954-1230 Screening compound: N~1~-(2,6-dimethylphenyl)-2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetamide

5954-1230 Screening compound: N~1~-(2,6-dimethylphenyl)-2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetamide
5954-1230 Screening compound: N~1~-(2,6-dimethylphenyl)-2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5954-1230
N~1~-(2,6-dimethylphenyl)-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

5954-1230

Molecular Formula

C17H16N2O4S (C17 H16 N2 O4 S)

Compound Name

N~1~-(2,6-dimethylphenyl)-2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetamide

IUPAC name

N-(26-dimethylphenyl)-2-(113-trioxo-23-dihydro-1lambda62-benzothiazol-2-yl)acetamide

SMILES

Cc1cccc(C)c1NC(CN(C(c1c2cccc1)=O)S2(=O)=O)=O

InChI

InChI=1S/C17H16N2O4S/c1-11-6-5-7-12(2)16(11)18-15(20)10-19-17(21)13-8-3-4-9-14(13)24(19,22)23/h3-9H,10H2,1-2H3,(H,18,20)

InChI Key

WIYWNQWPWIICKV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00469641

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

344.39

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

1.670

Distribution Coefficient, logD

1.670

Water Solubility, LogSw

-2.76

Polar Surface Area

66.937

Acid Dissociation Constant (pKa)

12.57

Base Dissociation Constant (pKb)

-0.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

5954-1230 in Drug Discovery

Included in Screening Libraries

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5954-1230 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5954-1230?
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What is the minimum amount of 5954-1230 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5954-1230
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5954-1230
  • 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 5954-1230 available by request