5954-2412 Screening compound: 2-benzyl-3-{4-[(4-chlorobenzyl)oxy]-3-methoxyphenyl}-3,4-dihydro-1lambda~6~,2,4-benzothiadiazine-1,1(2H)-dione

5954-2412 Screening compound: 2-benzyl-3-{4-[(4-chlorobenzyl)oxy]-3-methoxyphenyl}-3,4-dihydro-1lambda~6~,2,4-benzothiadiazine-1,1(2H)-dione
5954-2412 Screening compound: 2-benzyl-3-{4-[(4-chlorobenzyl)oxy]-3-methoxyphenyl}-3,4-dihydro-1lambda~6~,2,4-benzothiadiazine-1,1(2H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 5954-2412
2-benzyl-3-{4-[(4-chlorobenzyl)oxy]-3-methoxyphenyl}-3,4-dihydro-1lambda~6~,2,4-benzothiadiazine-1,1(2H)-dione

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

5954-2412

Molecular Formula

C28H25ClN2O4S (C28 H25 ClN2 O4 S)

Compound Name

2-benzyl-3-{4-[(4-chlorobenzyl)oxy]-3-methoxyphenyl}-3,4-dihydro-1lambda~6~,2,4-benzothiadiazine-1,1(2H)-dione

IUPAC name

2-benzyl-3-{4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl}-34-dihydro-2H-1lambda624-benzothiadiazine-11-dione

SMILES

COc(cc(C(Nc1c2cccc1)N(Cc1ccccc1)S2(=O)=O)cc1)c1OCc(cc1)ccc1Cl

InChI

InChI=1S/C28H25ClN2O4S/c1-34-26-17-22(13-16-25(26)35-19-21-11-14-23(29)15-12-21)28-30-24-9-5-6-10-27(24)36(32,33)31(28)18-20-7-3-2-4-8-20/h2-17,28,30H,18-19H2,1H3/t28-/m0/s1

InChI Key

YXXVGGCRNBSRHN-NDEPHWFRSA-N

MDL Number (MFCD)

MFCD06663468

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

521.04

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.883

Distribution Coefficient, logD

5.883

Water Solubility, LogSw

-6.27

Polar Surface Area

57.980

Acid Dissociation Constant (pKa)

17.90

Base Dissociation Constant (pKb)

-3.92

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

14.30

References: we are preparing a list of scientific research reports with 5954-2412 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5954-2412?
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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5954-2412
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5954-2412
  • 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 5954-2412 available by request