S616-1316 Screening compound: 3-(3-fluoro-4-methoxybenzoyl)-8-methanesulfonyl-3,8-diazabicyclo[4.2.0]octane

S616-1316 Screening compound: 3-(3-fluoro-4-methoxybenzoyl)-8-methanesulfonyl-3,8-diazabicyclo[4.2.0]octane
S616-1316 Screening compound: 3-(3-fluoro-4-methoxybenzoyl)-8-methanesulfonyl-3,8-diazabicyclo[4.2.0]octane alternative view

Chemical Structure Depiction of ChemDiv screening compound S616-1316
3-(3-fluoro-4-methoxybenzoyl)-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

S616-1316

Molecular Formula

C15H19FN2O4S (C15 H19 FN2 O4 S)

Compound Name

3-(3-fluoro-4-methoxybenzoyl)-8-methanesulfonyl-3,8-diazabicyclo[4.2.0]octane

IUPAC name

(1S6R)-3-(3-fluoro-4-methoxybenzoyl)-8-methanesulfonyl-38-diazabicyclo[4.2.0]octane

SMILES

COc(ccc(C(N(CC[C@H]1C2)C[C@@H]1N2S(C)(=O)=O)=O)c1)c1F

InChI

InChI=1S/C15H19FN2O4S/c1-22-14-4-3-10(7-12(14)16)15(19)17-6-5-11-8-18(13(11)9-17)23(2,20)21/h3-4,7,11,13H,5-6,8-9H2,1-2H3/t11-,13+/m1/s1

InChI Key

YQAJRIVSBAPQCP-YPMHNXCESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

342.39

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.869

Distribution Coefficient, logD

0.869

Water Solubility, LogSw

-2.19

Polar Surface Area

55.985

Acid Dissociation Constant (pKa)

24.48

Base Dissociation Constant (pKb)

-5.15

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

53.33

References: we are preparing a list of scientific research reports with S616-1316 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S616-1316?
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What is the minimum amount of S616-1316 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S616-1316
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S616-1316
  • 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 S616-1316 available by request