K261-1439 Screening compound: 2-(3-chloro-4-fluoroanilino)-2-oxoethyl 4-(1,1-dioxo-1,2-dihydro-1lambda~6~,2,4-benzothiadiazin-3-yl)butanoate

K261-1439 Screening compound: 2-(3-chloro-4-fluoroanilino)-2-oxoethyl 4-(1,1-dioxo-1,2-dihydro-1lambda~6~,2,4-benzothiadiazin-3-yl)butanoate
K261-1439 Screening compound: 2-(3-chloro-4-fluoroanilino)-2-oxoethyl 4-(1,1-dioxo-1,2-dihydro-1lambda~6~,2,4-benzothiadiazin-3-yl)butanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound K261-1439
2-(3-chloro-4-fluoroanilino)-2-oxoethyl 4-(1,1-dioxo-1,2-dihydro-1lambda~6~,2,4-benzothiadiazin-3-yl)butanoate

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

K261-1439

Molecular Formula

C19H17ClFN3O5S (C19 H17 ClFN3 O5 S)

Compound Name

2-(3-chloro-4-fluoroanilino)-2-oxoethyl 4-(1,1-dioxo-1,2-dihydro-1lambda~6~,2,4-benzothiadiazin-3-yl)butanoate

IUPAC name

[(3-chloro-4-fluorophenyl)carbamoyl]methyl 4-(11-dioxo-2H-1lambda624-benzothiadiazin-3-yl)butanoate

SMILES

O=C(COC(CCCC(N1)=Nc(cccc2)c2S1(=O)=O)=O)Nc(cc1)cc(Cl)c1F

InChI

InChI=1S/C19H17ClFN3O5S/c20-13-10-12(8-9-14(13)21)22-18(25)11-29-19(26)7-3-6-17-23-15-4-1-2-5-16(15)30(27,28)24-17/h1-2,4-5,8-10H,3,6-7,11H2,(H,22,25)(H,23,24)

InChI Key

RFQGATKJEHJTDB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07655096

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.88

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.421

Distribution Coefficient, logD

2.095

Water Solubility, LogSw

-3.35

Polar Surface Area

94.308

Acid Dissociation Constant (pKa)

7.35

Base Dissociation Constant (pKb)

5.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.10

K261-1439 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 K261-1439 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K261-1439?
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What is the minimum amount of K261-1439 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K261-1439
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K261-1439
  • 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 K261-1439 available by request