S561-6220 Screening compound: 1-(2,5-dimethylbenzenesulfonyl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)azepane

S561-6220 Screening compound: 1-(2,5-dimethylbenzenesulfonyl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)azepane
S561-6220 Screening compound: 1-(2,5-dimethylbenzenesulfonyl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)azepane alternative view

Chemical Structure Depiction of ChemDiv screening compound S561-6220
1-(2,5-dimethylbenzenesulfonyl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)azepane

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

S561-6220

Molecular Formula

C17H23N3O3S (C17 H23 N3 O3 S)

Compound Name

1-(2,5-dimethylbenzenesulfonyl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)azepane

IUPAC name

1-(25-dimethylbenzenesulfonyl)-2-(5-methyl-134-oxadiazol-2-yl)azepane

SMILES

Cc1nnc(C(CCCCC2)N2S(c2c(C)ccc(C)c2)(=O)=O)o1

InChI

InChI=1S/C17H23N3O3S/c1-12-8-9-13(2)16(11-12)24(21,22)20-10-6-4-5-7-15(20)17-19-18-14(3)23-17/h8-9,11,15H,4-7,10H2,1-3H3/t15-/m0/s1

InChI Key

CHSVAINVLFWTPN-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD30460261

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

349.45

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.249

Distribution Coefficient, logD

3.249

Water Solubility, LogSw

-3.24

Polar Surface Area

62.495

Acid Dissociation Constant (pKa)

26.50

Base Dissociation Constant (pKb)

-1.90

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.94

S561-6220 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiparasite Library (23996 compounds)

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

CNS MPO Library (28609 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Nervous system
Agro:
  • Agro

References: we are preparing a list of scientific research reports with S561-6220 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S561-6220?
Check Price and Availability of S561-6220, 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 S561-6220 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S561-6220
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S561-6220
  • 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 S561-6220 available by request