D111-0079 Screening compound: N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-fluoro-N~1~-(3,4,5-trimethoxybenzyl)benzamide

D111-0079 Screening compound: N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-fluoro-N~1~-(3,4,5-trimethoxybenzyl)benzamide
D111-0079 Screening compound: N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-fluoro-N~1~-(3,4,5-trimethoxybenzyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D111-0079
N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-fluoro-N~1~-(3,4,5-trimethoxybenzyl)benzamide

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

D111-0079

Molecular Formula

C21H24FNO6S (C21 H24 FNO6 S)

Compound Name

N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-2-fluoro-N~1~-(3,4,5-trimethoxybenzyl)benzamide

IUPAC name

N-(11-dioxo-1lambda6-thiolan-3-yl)-2-fluoro-N-[(345-trimethoxyphenyl)methyl]benzamide

SMILES

COc1cc(CN(C(CC2)CS2(=O)=O)C(c(cccc2)c2F)=O)cc(OC)c1OC

InChI

InChI=1S/C21H24FNO6S/c1-27-18-10-14(11-19(28-2)20(18)29-3)12-23(15-8-9-30(25,26)13-15)21(24)16-6-4-5-7-17(16)22/h4-7,10-11,15H,8-9,12-13H2,1-3H3/t15-/m1/s1

InChI Key

HZPDXRBYPMDHEY-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD06647462

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.49

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.669

Distribution Coefficient, logD

1.669

Water Solubility, LogSw

-2.70

Polar Surface Area

66.838

Acid Dissociation Constant (pKa)

20.25

Base Dissociation Constant (pKb)

-4.54

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

D111-0079 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D111-0079 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D111-0079?
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What is the minimum amount of D111-0079 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D111-0079
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D111-0079
  • 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 D111-0079 available by request