5539-0061 Screening compound: 4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]phenyl 2-methylbenzoate

5539-0061 Screening compound: 4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]phenyl 2-methylbenzoate
5539-0061 Screening compound: 4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]phenyl 2-methylbenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5539-0061
4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]phenyl 2-methylbenzoate

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

5539-0061

Molecular Formula

C21H16N2O4S (C21 H16 N2 O4 S)

Compound Name

4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]phenyl 2-methylbenzoate

IUPAC name

4-[(11-dioxo-1lambda62-benzothiazol-3-yl)amino]phenyl 2-methylbenzoate

SMILES

Cc(cccc1)c1C(Oc(cc1)ccc1NC(c1c2cccc1)=NS2(=O)=O)=O

InChI

InChI=1S/C21H16N2O4S/c1-14-6-2-3-7-17(14)21(24)27-16-12-10-15(11-13-16)22-20-18-8-4-5-9-19(18)28(25,26)23-20/h2-13H,1H3,(H,22,23)

InChI Key

FDHQPFMUZKSPSU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03722608

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

392.44

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

3.856

Distribution Coefficient, logD

3.846

Water Solubility, LogSw

-4.09

Polar Surface Area

71.222

Acid Dissociation Constant (pKa)

9.03

Base Dissociation Constant (pKb)

-2.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.80

5539-0061 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Cardiovascular Library (22201 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cardiovascular

References: we are preparing a list of scientific research reports with 5539-0061 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5539-0061?
Check Price and Availability of 5539-0061, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5539-0061 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5539-0061
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5539-0061
  • 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 5539-0061 available by request