S698-2112 Screening compound: 4-{[4-(2,5-dimethyl-1H-imidazol-1-yl)piperidin-1-yl]sulfonyl}-2,1,3-benzothiadiazole

S698-2112 Screening compound: 4-{[4-(2,5-dimethyl-1H-imidazol-1-yl)piperidin-1-yl]sulfonyl}-2,1,3-benzothiadiazole
S698-2112 Screening compound: 4-{[4-(2,5-dimethyl-1H-imidazol-1-yl)piperidin-1-yl]sulfonyl}-2,1,3-benzothiadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S698-2112
4-{[4-(2,5-dimethyl-1H-imidazol-1-yl)piperidin-1-yl]sulfonyl}-2,1,3-benzothiadiazole

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

S698-2112

Molecular Formula

C16H19N5O2S2 (C16 H19 N5 O2 S2)

Compound Name

4-{[4-(2,5-dimethyl-1H-imidazol-1-yl)piperidin-1-yl]sulfonyl}-2,1,3-benzothiadiazole

IUPAC name

4-{[4-(25-dimethyl-1H-imidazol-1-yl)piperidin-1-yl]sulfonyl}-213-benzothiadiazole

SMILES

Cc1cnc(C)n1C(CC1)CCN1S(c1cccc2nsnc12)(=O)=O

InChI

InChI=1S/C16H19N5O2S2/c1-11-10-17-12(2)21(11)13-6-8-20(9-7-13)25(22,23)15-5-3-4-14-16(15)19-24-18-14/h3-5,10,13H,6-9H2,1-2H3

InChI Key

IDUHNTTVGCRBNS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31964063

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

377.49

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.171

Distribution Coefficient, logD

0.710

Water Solubility, LogSw

-2.08

Polar Surface Area

65.248

Acid Dissociation Constant (pKa)

22.83

Base Dissociation Constant (pKb)

8.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

43.75

S698-2112 in Drug Discovery

Included in Screening Libraries

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

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S698-2112 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S698-2112?
Check Price and Availability of S698-2112, 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 S698-2112 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S698-2112
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S698-2112
  • 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 S698-2112 available by request