J057-1349 Screening compound: 2H-1,3-benzodioxol-5-yl 2-methoxy-5-(5-phenyl-1,3,4-oxadiazol-2-yl)benzene-1-sulfonate

J057-1349 Screening compound: 2H-1,3-benzodioxol-5-yl 2-methoxy-5-(5-phenyl-1,3,4-oxadiazol-2-yl)benzene-1-sulfonate
J057-1349 Screening compound: 2H-1,3-benzodioxol-5-yl 2-methoxy-5-(5-phenyl-1,3,4-oxadiazol-2-yl)benzene-1-sulfonate alternative view

Chemical Structure Depiction of ChemDiv screening compound J057-1349
2H-1,3-benzodioxol-5-yl 2-methoxy-5-(5-phenyl-1,3,4-oxadiazol-2-yl)benzene-1-sulfonate

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

J057-1349

Molecular Formula

C22H16N2O7S (C22 H16 N2 O7 S)

Compound Name

2H-1,3-benzodioxol-5-yl 2-methoxy-5-(5-phenyl-1,3,4-oxadiazol-2-yl)benzene-1-sulfonate

IUPAC name

2H-13-benzodioxol-5-yl 2-methoxy-5-(5-phenyl-134-oxadiazol-2-yl)benzene-1-sulfonate

SMILES

COc(ccc(-c1nnc(-c2ccccc2)o1)c1)c1S(Oc(cc1)cc2c1OCO2)(=O)=O

InChI

InChI=1S/C22H16N2O7S/c1-27-18-9-7-15(22-24-23-21(30-22)14-5-3-2-4-6-14)11-20(18)32(25,26)31-16-8-10-17-19(12-16)29-13-28-17/h2-12H,13H2,1H3

InChI Key

KMTZMZYFNZFWJN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15079720

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.44

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.823

Distribution Coefficient, logD

3.823

Water Solubility, LogSw

-4.08

Polar Surface Area

90.990

Acid Dissociation Constant (pKa)

33.29

Base Dissociation Constant (pKb)

-4.81

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

J057-1349 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with J057-1349 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J057-1349?
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What is the minimum amount of J057-1349 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J057-1349
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J057-1349
  • 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 J057-1349 available by request