D470-0042 Screening compound: 2-{3-[(4-benzylpiperazino)sulfonyl]-4-methylphenyl}dihydro-1H-1lambda~6~-isothiazole-1,1,3(2H)-trione

D470-0042 Screening compound: 2-{3-[(4-benzylpiperazino)sulfonyl]-4-methylphenyl}dihydro-1H-1lambda~6~-isothiazole-1,1,3(2H)-trione
D470-0042 Screening compound: 2-{3-[(4-benzylpiperazino)sulfonyl]-4-methylphenyl}dihydro-1H-1lambda~6~-isothiazole-1,1,3(2H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound D470-0042
2-{3-[(4-benzylpiperazino)sulfonyl]-4-methylphenyl}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

D470-0042

Molecular Formula

C21H25N3O5S2 (C21 H25 N3 O5 S2)

Compound Name

2-{3-[(4-benzylpiperazino)sulfonyl]-4-methylphenyl}dihydro-1H-1lambda~6~-isothiazole-1,1,3(2H)-trione

IUPAC name

2-{3-[(4-benzylpiperazin-1-yl)sulfonyl]-4-methylphenyl}-1lambda62-thiazolidine-113-trione

SMILES

Cc(ccc(N(C(CC1)=O)S1(=O)=O)c1)c1S(N1CCN(Cc2ccccc2)CC1)(=O)=O

InChI

InChI=1S/C21H25N3O5S2/c1-17-7-8-19(24-21(25)9-14-30(24,26)27)15-20(17)31(28,29)23-12-10-22(11-13-23)16-18-5-3-2-4-6-18/h2-8,15H,9-14,16H2,1H3

InChI Key

BNNYKKBWXPIXLC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD10042754

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

463.58

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.442

Distribution Coefficient, logD

1.435

Water Solubility, LogSw

-2.32

Polar Surface Area

80.907

Acid Dissociation Constant (pKa)

16.32

Base Dissociation Constant (pKb)

5.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

D470-0042 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

CNS MPO Library (28609 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with D470-0042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D470-0042?
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What is the minimum amount of D470-0042 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D470-0042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D470-0042
  • 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 D470-0042 available by request