S698-2596 Screening compound: 4-[5-methyl-2-(oxolan-2-yl)-1H-imidazol-1-yl]-1-[4-(propan-2-yl)benzenesulfonyl]piperidine

S698-2596 Screening compound: 4-[5-methyl-2-(oxolan-2-yl)-1H-imidazol-1-yl]-1-[4-(propan-2-yl)benzenesulfonyl]piperidine
S698-2596 Screening compound: 4-[5-methyl-2-(oxolan-2-yl)-1H-imidazol-1-yl]-1-[4-(propan-2-yl)benzenesulfonyl]piperidine alternative view

Chemical Structure Depiction of ChemDiv screening compound S698-2596
4-[5-methyl-2-(oxolan-2-yl)-1H-imidazol-1-yl]-1-[4-(propan-2-yl)benzenesulfonyl]piperidine

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

S698-2596

Molecular Formula

C22H31N3O3S (C22 H31 N3 O3 S)

Compound Name

4-[5-methyl-2-(oxolan-2-yl)-1H-imidazol-1-yl]-1-[4-(propan-2-yl)benzenesulfonyl]piperidine

IUPAC name

4-[5-methyl-2-(oxolan-2-yl)-1H-imidazol-1-yl]-1-[4-(propan-2-yl)benzenesulfonyl]piperidine

SMILES

CC(C)c(cc1)ccc1S(N(CC1)CCC1n1c(C2OCCC2)ncc1C)(=O)=O

InChI

InChI=1S/C22H31N3O3S/c1-16(2)18-6-8-20(9-7-18)29(26,27)24-12-10-19(11-13-24)25-17(3)15-23-22(25)21-5-4-14-28-21/h6-9,15-16,19,21H,4-5,10-14H2,1-3H3/t21-/m0/s1

InChI Key

JMAVZKQXSPQYBL-NRFANRHFSA-N

MDL Number (MFCD)

MFCD32226354

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.57

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.873

Distribution Coefficient, logD

2.430

Water Solubility, LogSw

-3.67

Polar Surface Area

51.659

Acid Dissociation Constant (pKa)

23.41

Base Dissociation Constant (pKb)

8.83

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

59.09

S698-2596 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 S698-2596 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S698-2596?
Check Price and Availability of S698-2596, 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 S698-2596 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S698-2596
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S698-2596
  • 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 S698-2596 available by request