D445-0007 Screening compound: N~1~-butyl-4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)-1-benzenesulfonamide

D445-0007 Screening compound: N~1~-butyl-4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)-1-benzenesulfonamide
D445-0007 Screening compound: N~1~-butyl-4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)-1-benzenesulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D445-0007
N~1~-butyl-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

D445-0007

Molecular Formula

C13H18N2O5S2 (C13 H18 N2 O5 S2)

Compound Name

N~1~-butyl-4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)-1-benzenesulfonamide

IUPAC name

N-butyl-4-(113-trioxo-1lambda62-thiazolidin-2-yl)benzene-1-sulfonamide

SMILES

CCCCNS(c(cc1)ccc1N(C(CC1)=O)S1(=O)=O)(=O)=O

InChI

InChI=1S/C13H18N2O5S2/c1-2-3-9-14-22(19,20)12-6-4-11(5-7-12)15-13(16)8-10-21(15,17)18/h4-7,14H,2-3,8-10H2,1H3

InChI Key

DIUWFHGVOASOSS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD10480220

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

346.43

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.130

Distribution Coefficient, logD

1.130

Water Solubility, LogSw

-2.48

Polar Surface Area

87.527

Acid Dissociation Constant (pKa)

11.32

Base Dissociation Constant (pKb)

-4.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

46.20

D445-0007 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with D445-0007 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D445-0007?
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What is the minimum amount of D445-0007 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D445-0007
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D445-0007
  • 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 D445-0007 available by request