5306-0190 Screening compound: butyl 4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]benzoate

5306-0190 Screening compound: butyl 4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]benzoate
5306-0190 Screening compound: butyl 4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5306-0190
butyl 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

5306-0190

Molecular Formula

C18H18N2O4S (C18 H18 N2 O4 S)

Compound Name

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

IUPAC name

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

SMILES

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

InChI

InChI=1S/C18H18N2O4S/c1-2-3-12-24-18(21)13-8-10-14(11-9-13)19-17-15-6-4-5-7-16(15)25(22,23)20-17/h4-11H,2-3,12H2,1H3,(H,19,20)

InChI Key

CBRKEGYQVYULIM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03719798

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

358.42

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.831

Distribution Coefficient, logD

3.655

Water Solubility, LogSw

-3.94

Polar Surface Area

71.892

Acid Dissociation Constant (pKa)

7.70

Base Dissociation Constant (pKb)

-2.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

5306-0190 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Library (67538 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 5306-0190 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5306-0190?
Check Price and Availability of 5306-0190, 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 5306-0190 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5306-0190
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5306-0190
  • 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 5306-0190 available by request