D087-0505 Screening compound: 3-{[4-(1,3-benzodioxol-5-ylmethyl)piperazino]sulfonyl}tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

D087-0505 Screening compound: 3-{[4-(1,3-benzodioxol-5-ylmethyl)piperazino]sulfonyl}tetrahydro-1H-1lambda~6~-thiophene-1,1-dione
D087-0505 Screening compound: 3-{[4-(1,3-benzodioxol-5-ylmethyl)piperazino]sulfonyl}tetrahydro-1H-1lambda~6~-thiophene-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound D087-0505
3-{[4-(1,3-benzodioxol-5-ylmethyl)piperazino]sulfonyl}tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

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

D087-0505

Molecular Formula

C16H22N2O6S2 (C16 H22 N2 O6 S2)

Compound Name

3-{[4-(1,3-benzodioxol-5-ylmethyl)piperazino]sulfonyl}tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

IUPAC name

n/a

SMILES

O=S(C(CC1)CS1(=O)=O)(N1CCN(Cc(cc2)cc3c2OCO3)CC1)=O

InChI

InChI=1S/C16H22N2O6S2/c19-25(20)8-3-14(11-25)26(21,22)18-6-4-17(5-7-18)10-13-1-2-15-16(9-13)24-12-23-15/h1-2,9,14H,3-8,10-12H2/t14-/m1/s1

InChI Key

OZFKWHRWYZJUCM-CQSZACIVSA-N

MDL Number (MFCD)

MFCD26967244

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.49

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.183

Distribution Coefficient, logD

0.074

Water Solubility, LogSw

-2.10

Polar Surface Area

81.235

Acid Dissociation Constant (pKa)

19.75

Base Dissociation Constant (pKb)

6.85

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

62.50

D087-0505 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 D087-0505 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D087-0505?
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What is the minimum amount of D087-0505 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D087-0505
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D087-0505
  • 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 D087-0505 available by request