0790-0894 Screening compound: N-(2-cyanoethyl)-N-(propan-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide

0790-0894 Screening compound: N-(2-cyanoethyl)-N-(propan-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide
0790-0894 Screening compound: N-(2-cyanoethyl)-N-(propan-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 0790-0894
N-(2-cyanoethyl)-N-(propan-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide

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

0790-0894

Molecular Formula

C12H14N4O2S2 (C12 H14 N4 O2 S2)

Compound Name

N-(2-cyanoethyl)-N-(propan-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide

IUPAC name

N-(2-cyanoethyl)-N-(propan-2-yl)-213-benzothiadiazole-4-sulfonamide

SMILES

CC(C)N(CCC#N)S(c1cccc2nsnc12)(=O)=O

InChI

InChI=1S/C12H14N4O2S2/c1-9(2)16(8-4-7-13)20(17,18)11-6-3-5-10-12(11)15-19-14-10/h3,5-6,9H,4,8H2,1-2H3

InChI Key

BIBUMVCSMVRZOF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00220356

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

310.4

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.925

Distribution Coefficient, logD

1.925

Water Solubility, LogSw

-2.14

Polar Surface Area

71.090

Acid Dissociation Constant (pKa)

22.31

Base Dissociation Constant (pKb)

-1.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.70

0790-0894 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 0790-0894 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0790-0894?
Check Price and Availability of 0790-0894, 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 0790-0894 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0790-0894
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0790-0894
  • 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 0790-0894 available by request