4872-0717 Screening compound: 1-benzyl-4-[(1Z)-3,4,4-trichloro-1-[(4-methylphenyl)sulfanyl]-2-nitrobuta-1,3-dien-1-yl]piperazine

4872-0717 Screening compound: 1-benzyl-4-[(1Z)-3,4,4-trichloro-1-[(4-methylphenyl)sulfanyl]-2-nitrobuta-1,3-dien-1-yl]piperazine
4872-0717 Screening compound: 1-benzyl-4-[(1Z)-3,4,4-trichloro-1-[(4-methylphenyl)sulfanyl]-2-nitrobuta-1,3-dien-1-yl]piperazine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4872-0717
1-benzyl-4-[(1Z)-3,4,4-trichloro-1-[(4-methylphenyl)sulfanyl]-2-nitrobuta-1,3-dien-1-yl]piperazine

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

4872-0717

Molecular Formula

C22H22Cl3N3O2S (C22 H22 Cl3 N3 O2 S)

Compound Name

1-benzyl-4-[(1Z)-3,4,4-trichloro-1-[(4-methylphenyl)sulfanyl]-2-nitrobuta-1,3-dien-1-yl]piperazine

IUPAC name

1-benzyl-4-[(1Z)-344-trichloro-1-[(4-methylphenyl)sulfanyl]-2-nitrobuta-13-dien-1-yl]piperazine

SMILES

Cc(cc1)ccc1S/C(/N1CCN(Cc2ccccc2)CC1)=C(/C(Cl)=C(Cl)Cl)\[N+]([O-])=O

InChI

InChI=1S/C22H22Cl3N3O2S/c1-16-7-9-18(10-8-16)31-22(20(28(29)30)19(23)21(24)25)27-13-11-26(12-14-27)15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3

InChI Key

DKRMMPKEFZAVKU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03827106

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

498.86

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.956

Distribution Coefficient, logD

6.911

Water Solubility, LogSw

-6.43

Polar Surface Area

39.840

Acid Dissociation Constant (pKa)

28.77

Base Dissociation Constant (pKb)

6.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

4872-0717 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4872-0717 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4872-0717?
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What is the minimum amount of 4872-0717 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4872-0717
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4872-0717
  • 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 4872-0717 available by request