J049-0840 Screening compound: 7-{[4-(2-fluorophenyl)piperazino]carbonyl}-4-propyl-1lambda~6~,2,4-benzothiadiazine-1,1(4H)-dione

J049-0840 Screening compound: 7-{[4-(2-fluorophenyl)piperazino]carbonyl}-4-propyl-1lambda~6~,2,4-benzothiadiazine-1,1(4H)-dione
J049-0840 Screening compound: 7-{[4-(2-fluorophenyl)piperazino]carbonyl}-4-propyl-1lambda~6~,2,4-benzothiadiazine-1,1(4H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound J049-0840
7-{[4-(2-fluorophenyl)piperazino]carbonyl}-4-propyl-1lambda~6~,2,4-benzothiadiazine-1,1(4H)-dione

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

J049-0840

Molecular Formula

C21H23FN4O3S (C21 H23 FN4 O3 S)

Compound Name

7-{[4-(2-fluorophenyl)piperazino]carbonyl}-4-propyl-1lambda~6~,2,4-benzothiadiazine-1,1(4H)-dione

IUPAC name

7-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4-propyl-4H-1lambda624-benzothiadiazine-11-dione

SMILES

CCCN(C=N1)c(ccc(C(N(CC2)CCN2c(cccc2)c2F)=O)c2)c2S1(=O)=O

InChI

InChI=1S/C21H23FN4O3S/c1-2-9-26-15-23-30(28,29)20-14-16(7-8-19(20)26)21(27)25-12-10-24(11-13-25)18-6-4-3-5-17(18)22/h3-8,14-15H,2,9-13H2,1H3

InChI Key

BDERYOFWKZGOBP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15079442

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.5

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.559

Distribution Coefficient, logD

2.559

Water Solubility, LogSw

-2.95

Polar Surface Area

63.323

Acid Dissociation Constant (pKa)

27.49

Base Dissociation Constant (pKb)

0.67

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

J049-0840 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 J049-0840 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J049-0840?
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What is the minimum amount of J049-0840 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J049-0840
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J049-0840
  • 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 J049-0840 available by request