D580-0338 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-[(4-methyl-5-{[N-(4-methylphenyl)methanesulfonamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide

D580-0338 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-[(4-methyl-5-{[N-(4-methylphenyl)methanesulfonamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
D580-0338 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-[(4-methyl-5-{[N-(4-methylphenyl)methanesulfonamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D580-0338
N-(2H-1,3-benzodioxol-5-yl)-2-[(4-methyl-5-{[N-(4-methylphenyl)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

D580-0338

Molecular Formula

C21H23N5O5S2 (C21 H23 N5 O5 S2)

Compound Name

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

IUPAC name

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

SMILES

Cc(cc1)ccc1N(Cc(n1C)nnc1SCC(Nc(cc1)cc2c1OCO2)=O)S(C)(=O)=O

InChI

InChI=1S/C21H23N5O5S2/c1-14-4-7-16(8-5-14)26(33(3,28)29)11-19-23-24-21(25(19)2)32-12-20(27)22-15-6-9-17-18(10-15)31-13-30-17/h4-10H,11-13H2,1-3H3,(H,22,27)

InChI Key

VUHBOHQIHNMEPU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14833722

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

489.58

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.208

Distribution Coefficient, logD

2.208

Water Solubility, LogSw

-2.98

Polar Surface Area

97.881

Acid Dissociation Constant (pKa)

11.49

Base Dissociation Constant (pKb)

1.68

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

References: we are preparing a list of scientific research reports with D580-0338 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D580-0338?
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What is the minimum amount of D580-0338 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D580-0338
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D580-0338
  • 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 D580-0338 available by request