D583-1791 Screening compound: N-(4-fluorophenyl)-N-({5-[(2-oxo-2-phenylethyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)methanesulfonamide

D583-1791 Screening compound: N-(4-fluorophenyl)-N-({5-[(2-oxo-2-phenylethyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)methanesulfonamide
D583-1791 Screening compound: N-(4-fluorophenyl)-N-({5-[(2-oxo-2-phenylethyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)methanesulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D583-1791
N-(4-fluorophenyl)-N-({5-[(2-oxo-2-phenylethyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)methanesulfonamide

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

D583-1791

Molecular Formula

C21H21FN4O3S2 (C21 H21 FN4 O3 S2)

Compound Name

N-(4-fluorophenyl)-N-({5-[(2-oxo-2-phenylethyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)methanesulfonamide

IUPAC name

N-(4-fluorophenyl)-N-({5-[(2-oxo-2-phenylethyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-124-triazol-3-yl}methyl)methanesulfonamide

SMILES

CS(N(Cc(n1CC=C)nnc1SCC(c1ccccc1)=O)c(cc1)ccc1F)(=O)=O

InChI

InChI=1S/C21H21FN4O3S2/c1-3-13-25-20(14-26(31(2,28)29)18-11-9-17(22)10-12-18)23-24-21(25)30-15-19(27)16-7-5-4-6-8-16/h3-12H,1,13-15H2,2H3

InChI Key

ROAWNWWNTOAOGP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27593940

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

460.55

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.829

Distribution Coefficient, logD

2.829

Water Solubility, LogSw

-3.35

Polar Surface Area

70.032

Acid Dissociation Constant (pKa)

17.29

Base Dissociation Constant (pKb)

-0.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

D583-1791 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Targeted Diversity Library (40567 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
Agro:
  • Agro

References: we are preparing a list of scientific research reports with D583-1791 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D583-1791?
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What is the minimum amount of D583-1791 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D583-1791
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D583-1791
  • 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 D583-1791 available by request