8018-6847 Screening compound: 2-(benzylsulfanyl)-N~1~-(3-chloro-2-methylphenyl)-4-nitro-6-(2,2,2-trifluoroethoxy)benzamide

8018-6847 Screening compound: 2-(benzylsulfanyl)-N~1~-(3-chloro-2-methylphenyl)-4-nitro-6-(2,2,2-trifluoroethoxy)benzamide
8018-6847 Screening compound: 2-(benzylsulfanyl)-N~1~-(3-chloro-2-methylphenyl)-4-nitro-6-(2,2,2-trifluoroethoxy)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-6847
2-(benzylsulfanyl)-N~1~-(3-chloro-2-methylphenyl)-4-nitro-6-(2,2,2-trifluoroethoxy)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

8018-6847

Molecular Formula

C23H18ClF3N2O4S (C23 H18 ClF3 N2 O4 S)

Compound Name

2-(benzylsulfanyl)-N~1~-(3-chloro-2-methylphenyl)-4-nitro-6-(2,2,2-trifluoroethoxy)benzamide

IUPAC name

2-(benzylsulfanyl)-N-(3-chloro-2-methylphenyl)-4-nitro-6-(222-trifluoroethoxy)benzamide

SMILES

Cc(c(NC(c(c(OCC(F)(F)F)cc([N+]([O-])=O)c1)c1SCc1ccccc1)=O)ccc1)c1Cl

InChI

InChI=1S/C23H18ClF3N2O4S/c1-14-17(24)8-5-9-18(14)28-22(30)21-19(33-13-23(25,26)27)10-16(29(31)32)11-20(21)34-12-15-6-3-2-4-7-15/h2-11H,12-13H2,1H3,(H,28,30)

InChI Key

VBXDBXWPKOXYDF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08142472

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

510.92

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.736

Distribution Coefficient, logD

6.522

Water Solubility, LogSw

-6.36

Polar Surface Area

63.328

Acid Dissociation Constant (pKa)

7.60

Base Dissociation Constant (pKb)

-2.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.39

8018-6847 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 8018-6847 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8018-6847 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-6847
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-6847
  • 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 8018-6847 available by request