Y040-5052 Screening compound: 1-[2-chloro-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-(4-fluorobenzenesulfonyl)piperazine

Y040-5052 Screening compound: 1-[2-chloro-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-(4-fluorobenzenesulfonyl)piperazine
Y040-5052 Screening compound: 1-[2-chloro-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-(4-fluorobenzenesulfonyl)piperazine alternative view

Chemical Structure Depiction of ChemDiv screening compound Y040-5052
1-[2-chloro-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-(4-fluorobenzenesulfonyl)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

Y040-5052

Molecular Formula

C18H16ClFN6O3S (C18 H16 ClFN6 O3 S)

Compound Name

1-[2-chloro-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-(4-fluorobenzenesulfonyl)piperazine

IUPAC name

1-[2-chloro-5-(1H-1234-tetrazol-1-yl)benzoyl]-4-(4-fluorobenzenesulfonyl)piperazine

SMILES

O=C(c(cc(cc1)-n2nnnc2)c1Cl)N(CC1)CCN1S(c(cc1)ccc1F)(=O)=O

InChI

InChI=1S/C18H16ClFN6O3S/c19-17-6-3-14(26-12-21-22-23-26)11-16(17)18(27)24-7-9-25(10-8-24)30(28,29)15-4-1-13(20)2-5-15/h1-6,11-12H,7-10H2

InChI Key

RCHAGSVMJBZLFI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD12203693

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.88

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.082

Distribution Coefficient, logD

2.082

Water Solubility, LogSw

-3.27

Polar Surface Area

88.171

Acid Dissociation Constant (pKa)

28.25

Base Dissociation Constant (pKb)

-2.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

Y040-5052 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 Y040-5052 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y040-5052?
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What is the minimum amount of Y040-5052 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y040-5052
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y040-5052
  • 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 Y040-5052 available by request