6681-0035 Screening compound: 4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)(4-methoxybenzyl)amino]phenyl nicotinate

6681-0035 Screening compound: 4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)(4-methoxybenzyl)amino]phenyl nicotinate
6681-0035 Screening compound: 4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)(4-methoxybenzyl)amino]phenyl nicotinate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6681-0035
4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)(4-methoxybenzyl)amino]phenyl nicotinate

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

6681-0035

Molecular Formula

C27H21N3O5S (C27 H21 N3 O5 S)

Compound Name

4-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)(4-methoxybenzyl)amino]phenyl nicotinate

IUPAC name

4-[(11-dioxo-1lambda62-benzothiazol-3-yl)[(4-methoxyphenyl)methyl]amino]phenyl pyridine-3-carboxylate

SMILES

COc1ccc(CN(C(c2c3cccc2)=NS3(=O)=O)c(cc2)ccc2OC(c2cnccc2)=O)cc1

InChI

InChI=1S/C27H21N3O5S/c1-34-22-12-8-19(9-13-22)18-30(26-24-6-2-3-7-25(24)36(32,33)29-26)21-10-14-23(15-11-21)35-27(31)20-5-4-16-28-17-20/h2-17H,18H2,1H3

InChI Key

YNFWRSBCLQQAEP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04277483

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.55

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.905

Distribution Coefficient, logD

3.905

Water Solubility, LogSw

-3.92

Polar Surface Area

79.273

Acid Dissociation Constant (pKa)

29.69

Base Dissociation Constant (pKb)

0.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.40

6681-0035 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 6681-0035 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6681-0035?
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What is the minimum amount of 6681-0035 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6681-0035
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6681-0035
  • 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 6681-0035 available by request