D580-0533 Screening compound: 2-[(5-{[N-(4-fluorophenyl)methanesulfonamido]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[(oxolan-2-yl)methyl]acetamide

D580-0533 Screening compound: 2-[(5-{[N-(4-fluorophenyl)methanesulfonamido]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[(oxolan-2-yl)methyl]acetamide
D580-0533 Screening compound: 2-[(5-{[N-(4-fluorophenyl)methanesulfonamido]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[(oxolan-2-yl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D580-0533
2-[(5-{[N-(4-fluorophenyl)methanesulfonamido]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[(oxolan-2-yl)methyl]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

D580-0533

Molecular Formula

C18H24FN5O4S2 (C18 H24 FN5 O4 S2)

Compound Name

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

IUPAC name

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

SMILES

Cn1c(SCC(NCC2OCCC2)=O)nnc1CN(c(cc1)ccc1F)S(C)(=O)=O

InChI

InChI=1S/C18H24FN5O4S2/c1-23-16(11-24(30(2,26)27)14-7-5-13(19)6-8-14)21-22-18(23)29-12-17(25)20-10-15-4-3-9-28-15/h5-8,15H,3-4,9-12H2,1-2H3,(H,20,25)/t15-/m1/s1

InChI Key

XHSPLXCVDOUQHB-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD14833734

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.55

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.118

Distribution Coefficient, logD

0.118

Water Solubility, LogSw

-2.31

Polar Surface Area

90.742

Acid Dissociation Constant (pKa)

14.47

Base Dissociation Constant (pKb)

3.81

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

D580-0533 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D580-0533 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D580-0533?
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What is the minimum amount of D580-0533 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D580-0533
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D580-0533
  • 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 D580-0533 available by request