5539-0038 Screening compound: 3,4-dichloro-N~1~-{2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]ethyl}benzamide

5539-0038 Screening compound: 3,4-dichloro-N~1~-{2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]ethyl}benzamide
5539-0038 Screening compound: 3,4-dichloro-N~1~-{2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]ethyl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5539-0038
3,4-dichloro-N~1~-{2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]ethyl}benzamide

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

5539-0038

Molecular Formula

C16H13Cl2N3O3S (C16 H13 Cl2 N3 O3 S)

Compound Name

3,4-dichloro-N~1~-{2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]ethyl}benzamide

IUPAC name

34-dichloro-N-{2-[(11-dioxo-1lambda62-benzothiazol-3-yl)amino]ethyl}benzamide

SMILES

O=C(c(cc1)cc(Cl)c1Cl)NCCNC(c1c2cccc1)=NS2(=O)=O

InChI

InChI=1S/C16H13Cl2N3O3S/c17-12-6-5-10(9-13(12)18)16(22)20-8-7-19-15-11-3-1-2-4-14(11)25(23,24)21-15/h1-6,9H,7-8H2,(H,19,21)(H,20,22)

InChI Key

KJGIWCDTAVIFIH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03720972

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.27

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.156

Distribution Coefficient, logD

2.156

Water Solubility, LogSw

-3.49

Polar Surface Area

76.534

Acid Dissociation Constant (pKa)

11.84

Base Dissociation Constant (pKb)

-2.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

5539-0038 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 5539-0038 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5539-0038?
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What is the minimum amount of 5539-0038 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5539-0038
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5539-0038
  • 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 5539-0038 available by request