D445-0340 Screening compound: N~1~-ethyl-2,6-dimethyl-N~1~-[2-(4-pyridyl)ethyl]-4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)-1-benzenesulfonamide

D445-0340 Screening compound: N~1~-ethyl-2,6-dimethyl-N~1~-[2-(4-pyridyl)ethyl]-4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)-1-benzenesulfonamide
D445-0340 Screening compound: N~1~-ethyl-2,6-dimethyl-N~1~-[2-(4-pyridyl)ethyl]-4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)-1-benzenesulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D445-0340
N~1~-ethyl-2,6-dimethyl-N~1~-[2-(4-pyridyl)ethyl]-4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)-1-benzenesulfonamide

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

D445-0340

Molecular Formula

C20H25N3O5S2 (C20 H25 N3 O5 S2)

Compound Name

N~1~-ethyl-2,6-dimethyl-N~1~-[2-(4-pyridyl)ethyl]-4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)-1-benzenesulfonamide

IUPAC name

N-ethyl-26-dimethyl-N-[2-(pyridin-4-yl)ethyl]-4-(113-trioxo-1lambda62-thiazolidin-2-yl)benzene-1-sulfonamide

SMILES

CCN(CCc1ccncc1)S(c(c(C)c1)c(C)cc1N(C(CC1)=O)S1(=O)=O)(=O)=O

InChI

InChI=1S/C20H25N3O5S2/c1-4-22(11-7-17-5-9-21-10-6-17)30(27,28)20-15(2)13-18(14-16(20)3)23-19(24)8-12-29(23,25)26/h5-6,9-10,13-14H,4,7-8,11-12H2,1-3H3

InChI Key

UQJJPDNCUBLTSO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD10480435

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

451.57

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.442

Distribution Coefficient, logD

1.425

Water Solubility, LogSw

-1.94

Polar Surface Area

86.162

Acid Dissociation Constant (pKa)

16.32

Base Dissociation Constant (pKb)

5.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

D445-0340 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS MPO Library (28609 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with D445-0340 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D445-0340?
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What is the minimum amount of D445-0340 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D445-0340
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D445-0340
  • 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 D445-0340 available by request