D399-0062 Screening compound: 2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)pyrrolidine

D399-0062 Screening compound: 2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)pyrrolidine
D399-0062 Screening compound: 2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)pyrrolidine alternative view

Chemical Structure Depiction of ChemDiv screening compound D399-0062
2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)pyrrolidine

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

D399-0062

Molecular Formula

C18H18ClNO4S (C18 H18 ClNO4 S)

Compound Name

2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)pyrrolidine

IUPAC name

2-(4-chlorophenyl)-1-(23-dihydro-14-benzodioxine-6-sulfonyl)pyrrolidine

SMILES

O=S(c(cc1)cc2c1OCCO2)(N(CCC1)C1c(cc1)ccc1Cl)=O

InChI

InChI=1S/C18H18ClNO4S/c19-14-5-3-13(4-6-14)16-2-1-9-20(16)25(21,22)15-7-8-17-18(12-15)24-11-10-23-17/h3-8,12,16H,1-2,9-11H2/t16-/m0/s1

InChI Key

XQHWDYWZZKKPGR-INIZCTEOSA-N

MDL Number (MFCD)

MFCD10703118

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

379.86

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

2.950

Distribution Coefficient, logD

2.950

Water Solubility, LogSw

-3.72

Polar Surface Area

48.338

Acid Dissociation Constant (pKa)

23.96

Base Dissociation Constant (pKb)

-4.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

D399-0062 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anti-Inflammatory Library (24602 compounds)

GPCR Targeted Library (31838 compounds)

Macl-GPIb alpha Interaction Library (22969 compounds)

STING Agonist Library (5895 compounds)

Targeted Diversity Library (40567 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Hemic and lymphatic
  • Cardiovascular
  • Cancer
  • Immune system
Targets:
  • GPCR
  • Others
Mechanism of action:
  • Receptor's ligands
Agro:
  • Agro

References: we are preparing a list of scientific research reports with D399-0062 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D399-0062?
Check Price and Availability of D399-0062, 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 D399-0062 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D399-0062
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D399-0062
  • 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 D399-0062 available by request