8013-6334 Screening compound: 2-[1-benzyl-3-(phenylsulfanyl)-1H-inden-2-yl]-N~1~-{4-[chloro(difluoro)methoxy]phenyl}acetamide

8013-6334 Screening compound: 2-[1-benzyl-3-(phenylsulfanyl)-1H-inden-2-yl]-N~1~-{4-[chloro(difluoro)methoxy]phenyl}acetamide
8013-6334 Screening compound: 2-[1-benzyl-3-(phenylsulfanyl)-1H-inden-2-yl]-N~1~-{4-[chloro(difluoro)methoxy]phenyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-6334
2-[1-benzyl-3-(phenylsulfanyl)-1H-inden-2-yl]-N~1~-{4-[chloro(difluoro)methoxy]phenyl}acetamide

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

8013-6334

Molecular Formula

C31H24ClF2NO2S (C31 H24 ClF2 NO2 S)

Compound Name

2-[1-benzyl-3-(phenylsulfanyl)-1H-inden-2-yl]-N~1~-{4-[chloro(difluoro)methoxy]phenyl}acetamide

IUPAC name

2-[1-benzyl-3-(phenylsulfanyl)-1H-inden-2-yl]-N-[4-(chlorodifluoromethoxy)phenyl]acetamide

SMILES

O=C(CC(C(Cc1ccccc1)c1c2cccc1)=C2Sc1ccccc1)Nc(cc1)ccc1OC(F)(F)Cl

InChI

InChI=1S/C31H24ClF2NO2S/c32-31(33,34)37-23-17-15-22(16-18-23)35-29(36)20-28-27(19-21-9-3-1-4-10-21)25-13-7-8-14-26(25)30(28)38-24-11-5-2-6-12-24/h1-18,27H,19-20H2,(H,35,36)/t27-/m1/s1

InChI Key

AEAFGWFLECDQPS-HHHXNRCGSA-N

MDL Number (MFCD)

MFCD03767168

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

548.05

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

8.503

Distribution Coefficient, logD

8.503

Water Solubility, LogSw

-6.72

Polar Surface Area

29.357

Acid Dissociation Constant (pKa)

12.37

Base Dissociation Constant (pKb)

2.39

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

12.90

8013-6334 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8013-6334 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8013-6334 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-6334
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-6334
  • 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 8013-6334 available by request