D047-0081 Screening compound: 4-{[1,4'-bipiperidine]-1'-sulfonyl}benzonitrile

D047-0081 Screening compound: 4-{[1,4'-bipiperidine]-1'-sulfonyl}benzonitrile
D047-0081 Screening compound: 4-{[1,4'-bipiperidine]-1'-sulfonyl}benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound D047-0081
4-{[1,4'-bipiperidine]-1'-sulfonyl}benzonitrile

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

D047-0081

Molecular Formula

C17H23N3O2S (C17 H23 N3 O2 S)

Compound Name

4-{[1,4'-bipiperidine]-1'-sulfonyl}benzonitrile

IUPAC name

4-{[14'-bipiperidine]-1'-sulfonyl}benzonitrile

SMILES

N#Cc(cc1)ccc1S(N(CC1)CCC1N1CCCCC1)(=O)=O

InChI

InChI=1S/C17H23N3O2S/c18-14-15-4-6-17(7-5-15)23(21,22)20-12-8-16(9-13-20)19-10-2-1-3-11-19/h4-7,16H,1-3,8-13H2

InChI Key

REZUHORUFJJWPX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD12015465

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

333.45

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.434

Distribution Coefficient, logD

0.175

Water Solubility, LogSw

-2.60

Polar Surface Area

52.099

Acid Dissociation Constant (pKa)

28.06

Base Dissociation Constant (pKb)

9.66

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

58.82

D047-0081 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

CNS MPO Library (28609 compounds)

CNS Targets (44014 compounds)

Dark Chemical Matter Library (18430 compounds)

Protein-Protein Interaction Library (218420 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Beyond the Flatland Library sp3 enriched (92988 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
  • Pool
  • Cyclic compounds
Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Targets:
  • Nuclear receptors

References: we are preparing a list of scientific research reports with D047-0081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D047-0081?
Check Price and Availability of D047-0081, 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 D047-0081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D047-0081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D047-0081
  • 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 D047-0081 available by request