8005-5061 Screening compound: 4-[(E)-{[(3-chlorophenyl)formamido]imino}methyl]phenyl 4-methyl-3-nitrobenzene-1-sulfonate

8005-5061 Screening compound: 4-[(E)-{[(3-chlorophenyl)formamido]imino}methyl]phenyl 4-methyl-3-nitrobenzene-1-sulfonate
8005-5061 Screening compound: 4-[(E)-{[(3-chlorophenyl)formamido]imino}methyl]phenyl 4-methyl-3-nitrobenzene-1-sulfonate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8005-5061
4-[(E)-{[(3-chlorophenyl)formamido]imino}methyl]phenyl 4-methyl-3-nitrobenzene-1-sulfonate

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

8005-5061

Molecular Formula

C21H16ClN3O6S (C21 H16 ClN3 O6 S)

Compound Name

4-[(E)-{[(3-chlorophenyl)formamido]imino}methyl]phenyl 4-methyl-3-nitrobenzene-1-sulfonate

IUPAC name

4-[(E)-{[(3-chlorophenyl)formamido]imino}methyl]phenyl 4-methyl-3-nitrobenzene-1-sulfonate

SMILES

Cc(ccc(S(Oc1ccc(/C=N/NC(c2cccc(Cl)c2)=O)cc1)(=O)=O)c1)c1[N+]([O-])=O

InChI

InChI=1S/C21H16ClN3O6S/c1-14-5-10-19(12-20(14)25(27)28)32(29,30)31-18-8-6-15(7-9-18)13-23-24-21(26)16-3-2-4-17(22)11-16/h2-13H,1H3,(H,24,26)

InChI Key

GIRCGWWFYHHULO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00820182

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

473.89

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.979

Distribution Coefficient, logD

4.916

Water Solubility, LogSw

-5.32

Polar Surface Area

104.396

Acid Dissociation Constant (pKa)

8.21

Base Dissociation Constant (pKb)

-0.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.76

8005-5061 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 8005-5061 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8005-5061?
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What is the minimum amount of 8005-5061 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8005-5061
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8005-5061
  • 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 8005-5061 available by request