S616-1302 Screening compound: 3-(5-chloro-2-fluorobenzoyl)-8-methanesulfonyl-3,8-diazabicyclo[4.2.0]octane

S616-1302 Screening compound: 3-(5-chloro-2-fluorobenzoyl)-8-methanesulfonyl-3,8-diazabicyclo[4.2.0]octane
S616-1302 Screening compound: 3-(5-chloro-2-fluorobenzoyl)-8-methanesulfonyl-3,8-diazabicyclo[4.2.0]octane alternative view

Chemical Structure Depiction of ChemDiv screening compound S616-1302
3-(5-chloro-2-fluorobenzoyl)-8-methanesulfonyl-3,8-diazabicyclo[4.2.0]octane

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

S616-1302

Molecular Formula

C14H16ClFN2O3S (C14 H16 ClFN2 O3 S)

Compound Name

3-(5-chloro-2-fluorobenzoyl)-8-methanesulfonyl-3,8-diazabicyclo[4.2.0]octane

IUPAC name

(1S6R)-3-(5-chloro-2-fluorobenzoyl)-8-methanesulfonyl-38-diazabicyclo[4.2.0]octane

SMILES

CS(N(C1)[C@@H](C2)[C@H]1CCN2C(c(cc(cc1)Cl)c1F)=O)(=O)=O

InChI

InChI=1S/C14H16ClFN2O3S/c1-22(20,21)18-7-9-4-5-17(8-13(9)18)14(19)11-6-10(15)2-3-12(11)16/h2-3,6,9,13H,4-5,7-8H2,1H3/t9-,13-/m0/s1

InChI Key

NYNRFRHZOTXQHR-ZANVPECISA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

346.81

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.773

Distribution Coefficient, logD

1.773

Water Solubility, LogSw

-2.95

Polar Surface Area

48.354

Acid Dissociation Constant (pKa)

24.48

Base Dissociation Constant (pKb)

-5.19

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

50.00

S616-1302 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S616-1302 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S616-1302?
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What is the minimum amount of S616-1302 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S616-1302
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S616-1302
  • 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 S616-1302 available by request