4112-0453 Screening compound: 1-{7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl}-N-(3-fluorophenyl)methanesulfonamide

4112-0453 Screening compound: 1-{7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl}-N-(3-fluorophenyl)methanesulfonamide
4112-0453 Screening compound: 1-{7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl}-N-(3-fluorophenyl)methanesulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4112-0453
1-{7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl}-N-(3-fluorophenyl)methanesulfonamide

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

4112-0453

Molecular Formula

C16H20FNO3S (C16 H20 FNO3 S)

Compound Name

1-{7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl}-N-(3-fluorophenyl)methanesulfonamide

IUPAC name

1-{77-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl}-N-(3-fluorophenyl)methanesulfonamide

SMILES

CC(C)(C(CC1)C2)C1(CS(Nc1cc(F)ccc1)(=O)=O)C2=O

InChI

InChI=1S/C16H20FNO3S/c1-15(2)11-6-7-16(15,14(19)8-11)10-22(20,21)18-13-5-3-4-12(17)9-13/h3-5,9,11,18H,6-8,10H2,1-2H3

InChI Key

CGOQBYWIPREIDA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07777032

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

325.4

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.609

Distribution Coefficient, logD

2.742

Water Solubility, LogSw

-3.66

Polar Surface Area

56.608

Acid Dissociation Constant (pKa)

6.60

Base Dissociation Constant (pKb)

-9.01

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

56.30

4112-0453 in Drug Discovery

Included in Screening Libraries

GPCR Targeted Library (31838 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 4112-0453 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4112-0453?
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What is the minimum amount of 4112-0453 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4112-0453
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4112-0453
  • 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 4112-0453 available by request