5539-0035 Screening compound: 4-{[2-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)hydrazino]carbonyl}-N~1~,N~1~-diethyl-1-benzenesulfonamide

5539-0035 Screening compound: 4-{[2-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)hydrazino]carbonyl}-N~1~,N~1~-diethyl-1-benzenesulfonamide
5539-0035 Screening compound: 4-{[2-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)hydrazino]carbonyl}-N~1~,N~1~-diethyl-1-benzenesulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5539-0035
4-{[2-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)hydrazino]carbonyl}-N~1~,N~1~-diethyl-1-benzenesulfonamide

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

5539-0035

Molecular Formula

C18H20N4O5S2 (C18 H20 N4 O5 S2)

Compound Name

4-{[2-(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)hydrazino]carbonyl}-N~1~,N~1~-diethyl-1-benzenesulfonamide

IUPAC name

4-[N'-(11-dioxo-1lambda62-benzothiazol-3-yl)hydrazinecarbonyl]-NN-diethylbenzene-1-sulfonamide

SMILES

CCN(CC)S(c(cc1)ccc1C(NNC(c1c2cccc1)=NS2(=O)=O)=O)(=O)=O

InChI

InChI=1S/C18H20N4O5S2/c1-3-22(4-2)29(26,27)14-11-9-13(10-12-14)18(23)20-19-17-15-7-5-6-8-16(15)28(24,25)21-17/h5-12H,3-4H2,1-2H3,(H,19,21)(H,20,23)

InChI Key

YABKQPYVSUTWTE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05150197

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.51

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.189

Distribution Coefficient, logD

1.001

Water Solubility, LogSw

-2.50

Polar Surface Area

110.046

Acid Dissociation Constant (pKa)

7.67

Base Dissociation Constant (pKb)

-2.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

5539-0035 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 5539-0035 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5539-0035?
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What is the minimum amount of 5539-0035 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5539-0035
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5539-0035
  • 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 5539-0035 available by request