3971-1750 Screening compound: 2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)anilino]ethyl 3-nitrobenzoate

3971-1750 Screening compound: 2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)anilino]ethyl 3-nitrobenzoate
3971-1750 Screening compound: 2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)anilino]ethyl 3-nitrobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3971-1750
2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)anilino]ethyl 3-nitrobenzoate

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

3971-1750

Molecular Formula

C22H17N3O6S (C22 H17 N3 O6 S)

Compound Name

2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)anilino]ethyl 3-nitrobenzoate

IUPAC name

2-[(11-dioxo-1lambda62-benzothiazol-3-yl)(phenyl)amino]ethyl 3-nitrobenzoate

SMILES

[O-][N+](c1cccc(C(OCCN(C(c2c3cccc2)=NS3(=O)=O)c2ccccc2)=O)c1)=O

InChI

InChI=1S/C22H17N3O6S/c26-22(16-7-6-10-18(15-16)25(27)28)31-14-13-24(17-8-2-1-3-9-17)21-19-11-4-5-12-20(19)32(29,30)23-21/h1-12,15H,13-14H2

InChI Key

MDGAWMKFLSBROQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02950801

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

451.46

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.107

Distribution Coefficient, logD

4.107

Water Solubility, LogSw

-4.32

Polar Surface Area

96.241

Acid Dissociation Constant (pKa)

30.86

Base Dissociation Constant (pKb)

-4.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

3971-1750 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 3971-1750 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3971-1750?
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What is the minimum amount of 3971-1750 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3971-1750
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3971-1750
  • 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 3971-1750 available by request