K781-1516 Screening compound: (2-fluorophenyl)methyl 4-{[2-(4-chlorophenyl)ethyl]amino}-3-{[3-(trifluoromethyl)phenyl]sulfamoyl}benzoate

K781-1516 Screening compound: (2-fluorophenyl)methyl 4-{[2-(4-chlorophenyl)ethyl]amino}-3-{[3-(trifluoromethyl)phenyl]sulfamoyl}benzoate
K781-1516 Screening compound: (2-fluorophenyl)methyl 4-{[2-(4-chlorophenyl)ethyl]amino}-3-{[3-(trifluoromethyl)phenyl]sulfamoyl}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-1516
(2-fluorophenyl)methyl 4-{[2-(4-chlorophenyl)ethyl]amino}-3-{[3-(trifluoromethyl)phenyl]sulfamoyl}benzoate

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

K781-1516

Molecular Formula

C29H23ClF4N2O4S (C29 H23 ClF4 N2 O4 S)

Compound Name

(2-fluorophenyl)methyl 4-{[2-(4-chlorophenyl)ethyl]amino}-3-{[3-(trifluoromethyl)phenyl]sulfamoyl}benzoate

IUPAC name

(2-fluorophenyl)methyl 4-{[2-(4-chlorophenyl)ethyl]amino}-3-{[3-(trifluoromethyl)phenyl]sulfamoyl}benzoate

SMILES

O=C(c(cc1)cc(S(Nc2cc(C(F)(F)F)ccc2)(=O)=O)c1NCCc(cc1)ccc1Cl)OCc(cccc1)c1F

InChI

InChI=1S/C29H23ClF4N2O4S/c30-23-11-8-19(9-12-23)14-15-35-26-13-10-20(28(37)40-18-21-4-1-2-7-25(21)31)16-27(26)41(38,39)36-24-6-3-5-22(17-24)29(32,33)34/h1-13,16-17,35-36H,14-15,18H2

InChI Key

JSEGULZTYITUHL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02936664

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

607.03

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

7.510

Distribution Coefficient, logD

5.828

Water Solubility, LogSw

-6.74

Polar Surface Area

71.124

Acid Dissociation Constant (pKa)

5.73

Base Dissociation Constant (pKb)

-2.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.80

K781-1516 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 K781-1516 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-1516?
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What is the minimum amount of K781-1516 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-1516
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-1516
  • 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 K781-1516 available by request