6681-0030 Screening compound: 3-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]propyl 4-[(dimethylamino)sulfonyl]benzoate

6681-0030 Screening compound: 3-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]propyl 4-[(dimethylamino)sulfonyl]benzoate
6681-0030 Screening compound: 3-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]propyl 4-[(dimethylamino)sulfonyl]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6681-0030
3-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]propyl 4-[(dimethylamino)sulfonyl]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

6681-0030

Molecular Formula

C19H21N3O6S2 (C19 H21 N3 O6 S2)

Compound Name

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

IUPAC name

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

SMILES

CN(C)S(c(cc1)ccc1C(OCCCNC(c1c2cccc1)=NS2(=O)=O)=O)(=O)=O

InChI

InChI=1S/C19H21N3O6S2/c1-22(2)30(26,27)15-10-8-14(9-11-15)19(23)28-13-5-12-20-18-16-6-3-4-7-17(16)29(24,25)21-18/h3-4,6-11H,5,12-13H2,1-2H3,(H,20,21)

InChI Key

FOXBQJXKWAWBTE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06756006

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

451.52

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.983

Distribution Coefficient, logD

1.983

Water Solubility, LogSw

-2.76

Polar Surface Area

106.720

Acid Dissociation Constant (pKa)

12.39

Base Dissociation Constant (pKb)

-2.51

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.30

6681-0030 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Library (67538 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 6681-0030 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6681-0030?
Check Price and Availability of 6681-0030, 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 6681-0030 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6681-0030
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6681-0030
  • 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 6681-0030 available by request