S639-0509 Screening compound: N-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-4-cyanobenzene-1-sulfonamide

S639-0509 Screening compound: N-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-4-cyanobenzene-1-sulfonamide
S639-0509 Screening compound: N-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-4-cyanobenzene-1-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S639-0509
N-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-4-cyanobenzene-1-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

S639-0509

Molecular Formula

C21H26N4O2S (C21 H26 N4 O2 S)

Compound Name

N-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-4-cyanobenzene-1-sulfonamide

IUPAC name

N-[(3S4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-cyanobenzene-1-sulfonamide

SMILES

CN(C)C[C@@H](CN(Cc1ccccc1)C1)[C@H]1NS(c(cc1)ccc1C#N)(=O)=O

InChI

InChI=1S/C21H26N4O2S/c1-24(2)14-19-15-25(13-18-6-4-3-5-7-18)16-21(19)23-28(26,27)20-10-8-17(12-22)9-11-20/h3-11,19,21,23H,13-16H2,1-2H3/t19-,21-/m0/s1

InChI Key

QNRTUIMYBCWACQ-FPOVZHCZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.53

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.203

Distribution Coefficient, logD

0.543

Water Solubility, LogSw

-2.68

Polar Surface Area

67.042

Acid Dissociation Constant (pKa)

11.42

Base Dissociation Constant (pKb)

9.05

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

38.10

S639-0509 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
Structure:
  • Mimetics
Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Nuclear receptors

References: we are preparing a list of scientific research reports with S639-0509 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S639-0509?
Check Price and Availability of S639-0509, 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 S639-0509 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S639-0509
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S639-0509
  • 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 S639-0509 available by request