S890-0050 Screening compound: 2-(4-fluoro-3-methylbenzenesulfonyl)-4-methoxy-octahydro-1H-isoindole

S890-0050 Screening compound: 2-(4-fluoro-3-methylbenzenesulfonyl)-4-methoxy-octahydro-1H-isoindole
S890-0050 Screening compound: 2-(4-fluoro-3-methylbenzenesulfonyl)-4-methoxy-octahydro-1H-isoindole alternative view

Chemical Structure Depiction of ChemDiv screening compound S890-0050
2-(4-fluoro-3-methylbenzenesulfonyl)-4-methoxy-octahydro-1H-isoindole

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

S890-0050

Molecular Formula

C16H22FNO3S (C16 H22 FNO3 S)

Compound Name

2-(4-fluoro-3-methylbenzenesulfonyl)-4-methoxy-octahydro-1H-isoindole

IUPAC name

(3aR4R7aS)-2-(4-fluoro-3-methylbenzenesulfonyl)-4-methoxy-octahydro-1H-isoindole

SMILES

Cc(cc(cc1)S(N(C[C@@H]2CCC3)C[C@H]2[C@H]3OC)(=O)=O)c1F

InChI

InChI=1S/C16H22FNO3S/c1-11-8-13(6-7-15(11)17)22(19,20)18-9-12-4-3-5-16(21-2)14(12)10-18/h6-8,12,14,16H,3-5,9-10H2,1-2H3/t12-,14+,16+/m1/s1

InChI Key

HDWQXSMTMVERAQ-INWMFGNUSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

327.42

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.665

Distribution Coefficient, logD

2.665

Water Solubility, LogSw

-2.90

Polar Surface Area

39.103

Acid Dissociation Constant (pKa)

25.73

Base Dissociation Constant (pKb)

-3.40

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

62.50

S890-0050 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S890-0050 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S890-0050?
Check Price and Availability of S890-0050, 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 S890-0050 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S890-0050
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S890-0050
  • 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 S890-0050 available by request