E532-1819 Screening compound: N-(4-{[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}-3-chlorophenyl)-2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxamide

E532-1819 Screening compound: N-(4-{[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}-3-chlorophenyl)-2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxamide
E532-1819 Screening compound: N-(4-{[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}-3-chlorophenyl)-2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E532-1819
N-(4-{[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}-3-chlorophenyl)-2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxamide

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

E532-1819

Molecular Formula

C21H19ClN2O5S (C21 H19 ClN2 O5 S)

Compound Name

N-(4-{[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}-3-chlorophenyl)-2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxamide

IUPAC name

N-(4-{[(2H-13-benzodioxol-5-yl)methyl]carbamoyl}-3-chlorophenyl)-2-methyl-56-dihydro-14-oxathiine-3-carboxamide

SMILES

CC1=C(C(Nc(cc2)cc(Cl)c2C(NCc(cc2)cc3c2OCO3)=O)=O)SCCO1

InChI

InChI=1S/C21H19ClN2O5S/c1-12-19(30-7-6-27-12)21(26)24-14-3-4-15(16(22)9-14)20(25)23-10-13-2-5-17-18(8-13)29-11-28-17/h2-5,8-9H,6-7,10-11H2,1H3,(H,23,25)(H,24,26)

InChI Key

FBNZCKVSSQBXOW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14895760

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.91

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.215

Distribution Coefficient, logD

1.314

Water Solubility, LogSw

-3.69

Polar Surface Area

73.129

Acid Dissociation Constant (pKa)

5.50

Base Dissociation Constant (pKb)

-1.83

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

References: we are preparing a list of scientific research reports with E532-1819 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E532-1819?
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What is the minimum amount of E532-1819 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E532-1819
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E532-1819
  • 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 E532-1819 available by request