4418-0023 Screening compound: 2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-3-methylanilino]ethyl 3-bromobenzoate

4418-0023 Screening compound: 2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-3-methylanilino]ethyl 3-bromobenzoate
4418-0023 Screening compound: 2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-3-methylanilino]ethyl 3-bromobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4418-0023
2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-3-methylanilino]ethyl 3-bromobenzoate

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

4418-0023

Molecular Formula

C23H19BrN2O4S (C23 H19 BrN2 O4 S)

Compound Name

2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-3-methylanilino]ethyl 3-bromobenzoate

IUPAC name

2-[(11-dioxo-1lambda62-benzothiazol-3-yl)(3-methylphenyl)amino]ethyl 3-bromobenzoate

SMILES

Cc1cccc(N(CCOC(c2cccc(Br)c2)=O)C(c2c3cccc2)=NS3(=O)=O)c1

InChI

InChI=1S/C23H19BrN2O4S/c1-16-6-4-9-19(14-16)26(12-13-30-23(27)17-7-5-8-18(24)15-17)22-20-10-2-3-11-21(20)31(28,29)25-22/h2-11,14-15H,12-13H2,1H3

InChI Key

CJHXNWDHQRHWQO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02950854

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.38

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.605

Distribution Coefficient, logD

5.605

Water Solubility, LogSw

-5.48

Polar Surface Area

62.859

Acid Dissociation Constant (pKa)

28.80

Base Dissociation Constant (pKb)

-3.66

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.00

4418-0023 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 4418-0023 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4418-0023?
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What is the minimum amount of 4418-0023 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4418-0023
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4418-0023
  • 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 4418-0023 available by request