D580-0250 Screening compound: 2-[(4-ethyl-5-{[N-(4-methylphenyl)methanesulfonamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide

D580-0250 Screening compound: 2-[(4-ethyl-5-{[N-(4-methylphenyl)methanesulfonamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
D580-0250 Screening compound: 2-[(4-ethyl-5-{[N-(4-methylphenyl)methanesulfonamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D580-0250
2-[(4-ethyl-5-{[N-(4-methylphenyl)methanesulfonamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)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

D580-0250

Molecular Formula

C22H27N5O3S2 (C22 H27 N5 O3 S2)

Compound Name

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

IUPAC name

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

SMILES

CCn1c(SCC(Nc2ccc(C)cc2)=O)nnc1CN(c1ccc(C)cc1)S(C)(=O)=O

InChI

InChI=1S/C22H27N5O3S2/c1-5-26-20(14-27(32(4,29)30)19-12-8-17(3)9-13-19)24-25-22(26)31-15-21(28)23-18-10-6-16(2)7-11-18/h6-13H,5,14-15H2,1-4H3,(H,23,28)

InChI Key

AOQXTEIVCZVMSQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14833694

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

473.62

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.413

Distribution Coefficient, logD

3.413

Water Solubility, LogSw

-3.66

Polar Surface Area

79.680

Acid Dissociation Constant (pKa)

12.68

Base Dissociation Constant (pKb)

2.20

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

D580-0250 in Drug Discovery

Included in Screening Libraries

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D580-0250 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D580-0250?
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What is the minimum amount of D580-0250 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D580-0250
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D580-0250
  • 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 D580-0250 available by request