C648-0096 Screening compound: N-(4-bromo-2-fluorophenyl)-1-[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide

C648-0096 Screening compound: N-(4-bromo-2-fluorophenyl)-1-[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
C648-0096 Screening compound: N-(4-bromo-2-fluorophenyl)-1-[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C648-0096
N-(4-bromo-2-fluorophenyl)-1-[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide

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

C648-0096

Molecular Formula

C20H19BrFN3O5S (C20 H19 BrFN3 O5 S)

Compound Name

N-(4-bromo-2-fluorophenyl)-1-[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide

IUPAC name

N-(4-bromo-2-fluorophenyl)-1-[(3-methyl-2-oxo-23-dihydro-13-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide

SMILES

CN(c(ccc(S(N(CCC1)CC1C(Nc(ccc(Br)c1)c1F)=O)(=O)=O)c1)c1O1)C1=O

InChI

InChI=1S/C20H19BrFN3O5S/c1-24-17-7-5-14(10-18(17)30-20(24)27)31(28,29)25-8-2-3-12(11-25)19(26)23-16-6-4-13(21)9-15(16)22/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,23,26)/t12-/m0/s1

InChI Key

SJVJZDJNOLSLPQ-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD14779139

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

512.36

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.976

Distribution Coefficient, logD

2.822

Water Solubility, LogSw

-3.66

Polar Surface Area

77.142

Acid Dissociation Constant (pKa)

7.77

Base Dissociation Constant (pKb)

-2.40

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.00

C648-0096 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Protein Arginine Methyltransferases Library (27925 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Others
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with C648-0096 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C648-0096?
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What is the minimum amount of C648-0096 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C648-0096
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C648-0096
  • 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 C648-0096 available by request