6594-0299 Screening compound: N-[5-chloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]-1-(phenylsulfanyl)formamide

6594-0299 Screening compound: N-[5-chloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]-1-(phenylsulfanyl)formamide
6594-0299 Screening compound: N-[5-chloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]-1-(phenylsulfanyl)formamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 6594-0299
N-[5-chloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]-1-(phenylsulfanyl)formamide

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

6594-0299

Molecular Formula

C15H9ClF3NO3S (C15 H9 ClF3 NO3 S)

Compound Name

N-[5-chloro-2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]-1-(phenylsulfanyl)formamide

IUPAC name

N-[5-chloro-2-(trifluoromethyl)-2H-13-benzodioxol-2-yl]-1-(phenylsulfanyl)formamide

SMILES

O=C(NC1(C(F)(F)F)Oc(cc(cc2)Cl)c2O1)Sc1ccccc1

InChI

InChI=1S/C15H9ClF3NO3S/c16-9-6-7-11-12(8-9)23-15(22-11,14(17,18)19)20-13(21)24-10-4-2-1-3-5-10/h1-8H,(H,20,21)/t15-/m0/s1

InChI Key

DHSJNJDPMPMLEM-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD00808979

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

375.76

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.954

Distribution Coefficient, logD

2.308

Water Solubility, LogSw

-5.20

Polar Surface Area

37.507

Acid Dissociation Constant (pKa)

4.76

Base Dissociation Constant (pKb)

-9.69

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

13.30

6594-0299 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro
  • Agro

References: we are preparing a list of scientific research reports with 6594-0299 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6594-0299?
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What is the minimum amount of 6594-0299 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6594-0299
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6594-0299
  • 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 6594-0299 available by request