4418-0029 Screening compound: ethyl 4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]benzoate

4418-0029 Screening compound: ethyl 4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]benzoate
4418-0029 Screening compound: ethyl 4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4418-0029
ethyl 4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]benzoate

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

4418-0029

Molecular Formula

C16H14N2O4S (C16 H14 N2 O4 S)

Compound Name

ethyl 4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]benzoate

IUPAC name

ethyl 4-[(11-dioxo-1lambda62-benzothiazol-3-yl)amino]benzoate

SMILES

CCOC(c(cc1)ccc1NC(c1c2cccc1)=NS2(=O)=O)=O

InChI

InChI=1S/C16H14N2O4S/c1-2-22-16(19)11-7-9-12(10-8-11)17-15-13-5-3-4-6-14(13)23(20,21)18-15/h3-10H,2H2,1H3,(H,17,18)

InChI Key

OBRUDUNWNMFFEC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03078951

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

330.36

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

2.847

Distribution Coefficient, logD

2.670

Water Solubility, LogSw

-3.62

Polar Surface Area

71.598

Acid Dissociation Constant (pKa)

7.70

Base Dissociation Constant (pKb)

-2.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

4418-0029 in Drug Discovery

Included in Screening Libraries

Anti-Aging Library (44940 compounds)

Antiviral Library (67538 compounds)

Cardiovascular Library (22201 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Metabolic
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Cardiovascular
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 4418-0029 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4418-0029?
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What is the minimum amount of 4418-0029 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4418-0029
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4418-0029
  • 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 4418-0029 available by request