D445-0308 Screening compound: 2-{3,5-dimethyl-4-[(4-methylpiperazino)sulfonyl]phenyl}dihydro-1H-1lambda~6~-isothiazole-1,1,3(2H)-trione

D445-0308 Screening compound: 2-{3,5-dimethyl-4-[(4-methylpiperazino)sulfonyl]phenyl}dihydro-1H-1lambda~6~-isothiazole-1,1,3(2H)-trione
D445-0308 Screening compound: 2-{3,5-dimethyl-4-[(4-methylpiperazino)sulfonyl]phenyl}dihydro-1H-1lambda~6~-isothiazole-1,1,3(2H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound D445-0308
2-{3,5-dimethyl-4-[(4-methylpiperazino)sulfonyl]phenyl}dihydro-1H-1lambda~6~-isothiazole-1,1,3(2H)-trione

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

D445-0308

Molecular Formula

C16H23N3O5S2 (C16 H23 N3 O5 S2)

Compound Name

2-{3,5-dimethyl-4-[(4-methylpiperazino)sulfonyl]phenyl}dihydro-1H-1lambda~6~-isothiazole-1,1,3(2H)-trione

IUPAC name

2-{35-dimethyl-4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1lambda62-thiazolidine-113-trione

SMILES

Cc1cc(N(C(CC2)=O)S2(=O)=O)cc(C)c1S(N1CCN(C)CC1)(=O)=O

InChI

InChI=1S/C16H23N3O5S2/c1-12-10-14(19-15(20)4-9-25(19,21)22)11-13(2)16(12)26(23,24)18-7-5-17(3)6-8-18/h10-11H,4-9H2,1-3H3

InChI Key

IBOYUNNSSPUZON-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27586775

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

401.51

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.408

Distribution Coefficient, logD

0.346

Water Solubility, LogSw

-1.54

Polar Surface Area

80.843

Acid Dissociation Constant (pKa)

16.32

Base Dissociation Constant (pKb)

6.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

56.30

D445-0308 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with D445-0308 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D445-0308?
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What is the minimum amount of D445-0308 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D445-0308
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D445-0308
  • 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 D445-0308 available by request