V016-3969 Screening compound: 2-{[1-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]formamido]methyl}phenyl 4-methoxybenzene-1-sulfonate

V016-3969 Screening compound: 2-{[1-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]formamido]methyl}phenyl 4-methoxybenzene-1-sulfonate
V016-3969 Screening compound: 2-{[1-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]formamido]methyl}phenyl 4-methoxybenzene-1-sulfonate alternative view

Chemical Structure Depiction of ChemDiv screening compound V016-3969
2-{[1-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]formamido]methyl}phenyl 4-methoxybenzene-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

V016-3969

Molecular Formula

C28H23ClFNO5S (C28 H23 ClFNO5 S)

Compound Name

2-{[1-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]formamido]methyl}phenyl 4-methoxybenzene-1-sulfonate

IUPAC name

2-{[1-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]formamido]methyl}phenyl 4-methoxybenzene-1-sulfonate

SMILES

COc(cc1)ccc1S(Oc1c(CN(Cc(cc2)ccc2F)C(c(cccc2)c2Cl)=O)cccc1)(=O)=O

InChI

InChI=1S/C28H23ClFNO5S/c1-35-23-14-16-24(17-15-23)37(33,34)36-27-9-5-2-6-21(27)19-31(18-20-10-12-22(30)13-11-20)28(32)25-7-3-4-8-26(25)29/h2-17H,18-19H2,1H3

InChI Key

QEXXODLJEVKUFI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19794725

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

540.01

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.662

Distribution Coefficient, logD

5.662

Water Solubility, LogSw

-5.78

Polar Surface Area

59.570

Acid Dissociation Constant (pKa)

26.50

Base Dissociation Constant (pKb)

-8.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.70

V016-3969 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 V016-3969 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V016-3969?
Check Price and Availability of V016-3969, 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 V016-3969 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V016-3969
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V016-3969
  • 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 V016-3969 available by request