8016-3813 Screening compound: 4-fluoro-N~1~-[2-(2-{[(4-fluorophenyl)sulfonyl]amino}-4,5-dimethoxybenzyl)-4,5-dimethoxyphenyl]-1-benzenesulfonamide

8016-3813 Screening compound: 4-fluoro-N~1~-[2-(2-{[(4-fluorophenyl)sulfonyl]amino}-4,5-dimethoxybenzyl)-4,5-dimethoxyphenyl]-1-benzenesulfonamide
8016-3813 Screening compound: 4-fluoro-N~1~-[2-(2-{[(4-fluorophenyl)sulfonyl]amino}-4,5-dimethoxybenzyl)-4,5-dimethoxyphenyl]-1-benzenesulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-3813
4-fluoro-N~1~-[2-(2-{[(4-fluorophenyl)sulfonyl]amino}-4,5-dimethoxybenzyl)-4,5-dimethoxyphenyl]-1-benzenesulfonamide

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

8016-3813

Molecular Formula

C29H28F2N2O8S2 (C29 H28 F2 N2 O8 S2)

Compound Name

4-fluoro-N~1~-[2-(2-{[(4-fluorophenyl)sulfonyl]amino}-4,5-dimethoxybenzyl)-4,5-dimethoxyphenyl]-1-benzenesulfonamide

IUPAC name

4-fluoro-N-(2-{[2-(4-fluorobenzenesulfonamido)-45-dimethoxyphenyl]methyl}-45-dimethoxyphenyl)benzene-1-sulfonamide

SMILES

COc(c(OC)c1)cc(Cc(cc(c(OC)c2)OC)c2NS(c(cc2)ccc2F)(=O)=O)c1NS(c(cc1)ccc1F)(=O)=O

InChI

InChI=1S/C29H28F2N2O8S2/c1-38-26-14-18(24(16-28(26)40-3)32-42(34,35)22-9-5-20(30)6-10-22)13-19-15-27(39-2)29(41-4)17-25(19)33-43(36,37)23-11-7-21(31)8-12-23/h5-12,14-17,32-33H,13H2,1-4H3

InChI Key

OSKGKVWWFJQXJS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05855931

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

634.68

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.789

Distribution Coefficient, logD

4.445

Water Solubility, LogSw

-4.68

Polar Surface Area

110.392

Acid Dissociation Constant (pKa)

7.32

Base Dissociation Constant (pKb)

-9.91

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.24

8016-3813 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 8016-3813 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-3813?
Check Price and Availability of 8016-3813, 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 8016-3813 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-3813
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-3813
  • 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 8016-3813 available by request