4418-0027 Screening compound: 2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-methoxyanilino]ethyl 4-butoxybenzoate

4418-0027 Screening compound: 2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-methoxyanilino]ethyl 4-butoxybenzoate
4418-0027 Screening compound: 2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-methoxyanilino]ethyl 4-butoxybenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4418-0027
2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-methoxyanilino]ethyl 4-butoxybenzoate

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

4418-0027

Molecular Formula

C27H28N2O6S (C27 H28 N2 O6 S)

Compound Name

2-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)-2-methoxyanilino]ethyl 4-butoxybenzoate

IUPAC name

2-[(11-dioxo-1lambda62-benzothiazol-3-yl)(2-methoxyphenyl)amino]ethyl 4-butoxybenzoate

SMILES

CCCCOc(cc1)ccc1C(OCCN(C(c1c2cccc1)=NS2(=O)=O)c(cccc1)c1OC)=O

InChI

InChI=1S/C27H28N2O6S/c1-3-4-18-34-21-15-13-20(14-16-21)27(30)35-19-17-29(23-10-6-7-11-24(23)33-2)26-22-9-5-8-12-25(22)36(31,32)28-26/h5-16H,3-4,17-19H2,1-2H3

InChI Key

IVJHJVIERVCMMQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02950859

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

508.6

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.642

Distribution Coefficient, logD

5.642

Water Solubility, LogSw

-5.37

Polar Surface Area

77.606

Acid Dissociation Constant (pKa)

27.52

Base Dissociation Constant (pKb)

-3.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.90

4418-0027 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 4418-0027 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4418-0027?
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What is the minimum amount of 4418-0027 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4418-0027
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4418-0027
  • 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 4418-0027 available by request