6912-3727 Screening compound: 2-{[4-chloro(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)anilino]methyl}phenyl nicotinate

6912-3727 Screening compound: 2-{[4-chloro(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)anilino]methyl}phenyl nicotinate
6912-3727 Screening compound: 2-{[4-chloro(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)anilino]methyl}phenyl nicotinate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6912-3727
2-{[4-chloro(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)anilino]methyl}phenyl nicotinate

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

6912-3727

Molecular Formula

C26H18ClN3O4S (C26 H18 ClN3 O4 S)

Compound Name

2-{[4-chloro(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)anilino]methyl}phenyl nicotinate

IUPAC name

2-{[(4-chlorophenyl)(11-dioxo-1lambda62-benzothiazol-3-yl)amino]methyl}phenyl pyridine-3-carboxylate

SMILES

O=C(c1cnccc1)Oc1c(CN(C(c2c3cccc2)=NS3(=O)=O)c(cc2)ccc2Cl)cccc1

InChI

InChI=1S/C26H18ClN3O4S/c27-20-11-13-21(14-12-20)30(25-22-8-2-4-10-24(22)35(32,33)29-25)17-19-6-1-3-9-23(19)34-26(31)18-7-5-15-28-16-18/h1-16H,17H2

InChI Key

XTNYPJIYGNRMTJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04277484

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

503.97

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.614

Distribution Coefficient, logD

4.614

Water Solubility, LogSw

-5.01

Polar Surface Area

71.815

Acid Dissociation Constant (pKa)

29.30

Base Dissociation Constant (pKb)

0.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

3.80

6912-3727 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 6912-3727 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6912-3727?
Check Price and Availability of 6912-3727, 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 6912-3727 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6912-3727
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6912-3727
  • 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 6912-3727 available by request