8013-1184 Screening compound: 3,5-dichloro-2-[4-({[(2-fluorophenoxy)sulfonyl]amino}carbonyl)piperazin-1-yl]pyridin-1-ium-1-olate

8013-1184 Screening compound: 3,5-dichloro-2-[4-({[(2-fluorophenoxy)sulfonyl]amino}carbonyl)piperazin-1-yl]pyridin-1-ium-1-olate
8013-1184 Screening compound: 3,5-dichloro-2-[4-({[(2-fluorophenoxy)sulfonyl]amino}carbonyl)piperazin-1-yl]pyridin-1-ium-1-olate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-1184
3,5-dichloro-2-[4-({[(2-fluorophenoxy)sulfonyl]amino}carbonyl)piperazin-1-yl]pyridin-1-ium-1-olate

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

8013-1184

Molecular Formula

C16H15Cl2FN4O5S (C16 H15 Cl2 FN4 O5 S)

Compound Name

3,5-dichloro-2-[4-({[(2-fluorophenoxy)sulfonyl]amino}carbonyl)piperazin-1-yl]pyridin-1-ium-1-olate

IUPAC name

35-dichloro-2-[4-({[(2-fluorophenoxy)sulfonyl]amino}carbonyl)piperazin-1-yl]pyridin-1-ium-1-olate

SMILES

[O-][n+]1cc(Cl)cc(Cl)c1N(CC1)CCN1C(NS(Oc(cccc1)c1F)(=O)=O)=O

InChI

InChI=1S/C16H15Cl2FN4O5S/c17-11-9-12(18)15(23(25)10-11)21-5-7-22(8-6-21)16(24)20-29(26,27)28-14-4-2-1-3-13(14)19/h1-4,9-10H,5-8H2,(H,20,24)

InChI Key

MUVKQCHZSKVJGJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03409099

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

465.29

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.089

Distribution Coefficient, logD

0.540

Water Solubility, LogSw

-3.49

Polar Surface Area

84.558

Acid Dissociation Constant (pKa)

4.85

Base Dissociation Constant (pKb)

-1.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

8013-1184 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 8013-1184 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8013-1184 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-1184
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-1184
  • 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 8013-1184 available by request