4554-6997 Screening compound: N-(1,1-dioxo-1λ⁶-thiolan-3-yl)-2-methoxybenzamide

4554-6997 Screening compound: N-(1,1-dioxo-1λ⁶-thiolan-3-yl)-2-methoxybenzamide
4554-6997 Screening compound: N-(1,1-dioxo-1λ⁶-thiolan-3-yl)-2-methoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4554-6997
N-(1,1-dioxo-1λ⁶-thiolan-3-yl)-2-methoxybenzamide

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

4554-6997

Molecular Formula

C12H15NO4S (C12 H15 NO4 S)

Compound Name

N-(1,1-dioxo-1λ⁶-thiolan-3-yl)-2-methoxybenzamide

IUPAC name

N-(11-dioxo-1lambda6-thiolan-3-yl)-2-methoxybenzamide

SMILES

COc(cccc1)c1C(NC(CC1)CS1(=O)=O)=O

InChI

InChI=1S/C12H15NO4S/c1-17-11-5-3-2-4-10(11)12(14)13-9-6-7-18(15,16)8-9/h2-5,9H,6-8H2,1H3,(H,13,14)/t9-/m1/s1

InChI Key

NMCQKQUWCARVDB-SECBINFHSA-N

MDL Number (MFCD)

MFCD03129816

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

269.32

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

0.510

Distribution Coefficient, logD

0.510

Water Solubility, LogSw

-2.15

Polar Surface Area

60.445

Acid Dissociation Constant (pKa)

13.15

Base Dissociation Constant (pKb)

-4.65

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

41.70

4554-6997 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Arginase Targeted Library (2009 compounds)

Fragments Library (11262 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Male
  • Cardiovascular
Targets:
  • Others

References: we are preparing a list of scientific research reports with 4554-6997 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4554-6997?
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What is the minimum amount of 4554-6997 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4554-6997
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4554-6997
  • 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 4554-6997 available by request