D470-0057 Screening compound: ethyl 1-{[2-methyl-5-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)phenyl]sulfonyl}-3-piperidinecarboxylate

D470-0057 Screening compound: ethyl 1-{[2-methyl-5-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)phenyl]sulfonyl}-3-piperidinecarboxylate
D470-0057 Screening compound: ethyl 1-{[2-methyl-5-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)phenyl]sulfonyl}-3-piperidinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D470-0057
ethyl 1-{[2-methyl-5-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)phenyl]sulfonyl}-3-piperidinecarboxylate

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

D470-0057

Molecular Formula

C18H24N2O7S2 (C18 H24 N2 O7 S2)

Compound Name

ethyl 1-{[2-methyl-5-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)phenyl]sulfonyl}-3-piperidinecarboxylate

IUPAC name

ethyl 1-[2-methyl-5-(113-trioxo-1lambda62-thiazolidin-2-yl)benzenesulfonyl]piperidine-3-carboxylate

SMILES

CCOC(C(CCC1)CN1S(c1c(C)ccc(N(C(CC2)=O)S2(=O)=O)c1)(=O)=O)=O

InChI

InChI=1S/C18H24N2O7S2/c1-3-27-18(22)14-5-4-9-19(12-14)29(25,26)16-11-15(7-6-13(16)2)20-17(21)8-10-28(20,23)24/h6-7,11,14H,3-5,8-10,12H2,1-2H3/t14-/m0/s1

InChI Key

MYUUTELWWMNNNC-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD10042765

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.53

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.958

Distribution Coefficient, logD

0.958

Water Solubility, LogSw

-2.28

Polar Surface Area

98.053

Acid Dissociation Constant (pKa)

16.32

Base Dissociation Constant (pKb)

-4.96

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.60

D470-0057 in Drug Discovery

Included in Screening Libraries

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 D470-0057 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D470-0057?
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What is the minimum amount of D470-0057 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D470-0057
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D470-0057
  • 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 D470-0057 available by request