E589-3440 Screening compound: 2-ethyl-N-(naphthalen-1-yl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-sulfonamide

E589-3440 Screening compound: 2-ethyl-N-(naphthalen-1-yl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-sulfonamide
E589-3440 Screening compound: 2-ethyl-N-(naphthalen-1-yl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E589-3440
2-ethyl-N-(naphthalen-1-yl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-sulfonamide

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

E589-3440

Molecular Formula

C20H18N2O3S2 (C20 H18 N2 O3 S2)

Compound Name

2-ethyl-N-(naphthalen-1-yl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-sulfonamide

IUPAC name

2-ethyl-N-(naphthalen-1-yl)-3-oxo-34-dihydro-2H-14-benzothiazine-6-sulfonamide

SMILES

CCC1Sc(ccc(S(Nc2cccc3ccccc23)(=O)=O)c2)c2NC1=O

InChI

InChI=1S/C20H18N2O3S2/c1-2-18-20(23)21-17-12-14(10-11-19(17)26-18)27(24,25)22-16-9-5-7-13-6-3-4-8-15(13)16/h3-12,18,22H,2H2,1H3,(H,21,23)/t18-/m1/s1

InChI Key

YUYBKVZNYWTAQS-GOSISDBHSA-N

MDL Number (MFCD)

MFCD14900851

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.51

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.341

Distribution Coefficient, logD

4.227

Water Solubility, LogSw

-4.51

Polar Surface Area

64.796

Acid Dissociation Constant (pKa)

7.92

Base Dissociation Constant (pKb)

-4.16

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.00

E589-3440 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with E589-3440 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E589-3440?
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What is the minimum amount of E589-3440 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E589-3440
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E589-3440
  • 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 E589-3440 available by request