4489-8422 Screening compound: 4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]phenyl 4-methoxybenzoate

4489-8422 Screening compound: 4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]phenyl 4-methoxybenzoate
4489-8422 Screening compound: 4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]phenyl 4-methoxybenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4489-8422
4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]phenyl 4-methoxybenzoate

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

4489-8422

Molecular Formula

C21H16N2O5S (C21 H16 N2 O5 S)

Compound Name

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

IUPAC name

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

SMILES

COc(cc1)ccc1C(Oc(cc1)ccc1NC(c1c2cccc1)=NS2(=O)=O)=O

InChI

InChI=1S/C21H16N2O5S/c1-27-16-10-6-14(7-11-16)21(24)28-17-12-8-15(9-13-17)22-20-18-4-2-3-5-19(18)29(25,26)23-20/h2-13H,1H3,(H,22,23)

InChI Key

QSKCGOOOUWBWOQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01579589

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.43

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.327

Distribution Coefficient, logD

3.317

Water Solubility, LogSw

-3.93

Polar Surface Area

78.766

Acid Dissociation Constant (pKa)

9.03

Base Dissociation Constant (pKb)

-2.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.80

4489-8422 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 4489-8422 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4489-8422?
Check Price and Availability of 4489-8422, 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 4489-8422 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4489-8422
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4489-8422
  • 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 4489-8422 available by request