D532-0079 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-{[N-(4-fluorophenyl)methanesulfonamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide

D532-0079 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-{[N-(4-fluorophenyl)methanesulfonamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
D532-0079 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-{[N-(4-fluorophenyl)methanesulfonamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D532-0079
N-(2H-1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-{[N-(4-fluorophenyl)methanesulfonamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide

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

D532-0079

Molecular Formula

C21H22FN5O5S2 (C21 H22 FN5 O5 S2)

Compound Name

N-(2H-1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-{[N-(4-fluorophenyl)methanesulfonamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide

IUPAC name

N-(2H-13-benzodioxol-5-yl)-2-[(4-ethyl-5-{[N-(4-fluorophenyl)methanesulfonamido]methyl}-4H-124-triazol-3-yl)sulfanyl]acetamide

SMILES

CCn1c(SCC(Nc(cc2)cc3c2OCO3)=O)nnc1CN(c(cc1)ccc1F)S(C)(=O)=O

InChI

InChI=1S/C21H22FN5O5S2/c1-3-26-19(11-27(34(2,29)30)16-7-4-14(22)5-8-16)24-25-21(26)33-12-20(28)23-15-6-9-17-18(10-15)32-13-31-17/h4-10H,3,11-13H2,1-2H3,(H,23,28)

InChI Key

LJCMXWNAGKBSCA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27591672

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

507.57

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.428

Distribution Coefficient, logD

2.428

Water Solubility, LogSw

-3.06

Polar Surface Area

96.796

Acid Dissociation Constant (pKa)

11.49

Base Dissociation Constant (pKb)

2.20

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

D532-0079 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D532-0079 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D532-0079?
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What is the minimum amount of D532-0079 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D532-0079
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D532-0079
  • 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 D532-0079 available by request