4413-0106 Screening compound: N-[(4-chlorophenyl)methyl]-N-{2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-4-methylbenzene-1-sulfonamide

4413-0106 Screening compound: N-[(4-chlorophenyl)methyl]-N-{2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-4-methylbenzene-1-sulfonamide
4413-0106 Screening compound: N-[(4-chlorophenyl)methyl]-N-{2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-4-methylbenzene-1-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4413-0106
N-[(4-chlorophenyl)methyl]-N-{2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-4-methylbenzene-1-sulfonamide

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

4413-0106

Molecular Formula

C26H27ClFN3O3S (C26 H27 ClFN3 O3 S)

Compound Name

N-[(4-chlorophenyl)methyl]-N-{2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-4-methylbenzene-1-sulfonamide

IUPAC name

N-[(4-chlorophenyl)methyl]-N-{2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-4-methylbenzene-1-sulfonamide

SMILES

Cc(cc1)ccc1S(N(CC(N(CC1)CCN1c(cccc1)c1F)=O)Cc(cc1)ccc1Cl)(=O)=O

InChI

InChI=1S/C26H27ClFN3O3S/c1-20-6-12-23(13-7-20)35(33,34)31(18-21-8-10-22(27)11-9-21)19-26(32)30-16-14-29(15-17-30)25-5-3-2-4-24(25)28/h2-13H,14-19H2,1H3

InChI Key

PIWJQWFHLNFJQH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03083216

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

516.04

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.970

Distribution Coefficient, logD

4.970

Water Solubility, LogSw

-5.03

Polar Surface Area

50.694

Acid Dissociation Constant (pKa)

21.02

Base Dissociation Constant (pKb)

4.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.90

4413-0106 in Drug Discovery

Included in Screening Libraries

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4413-0106 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4413-0106?
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What is the minimum amount of 4413-0106 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4413-0106
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4413-0106
  • 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 4413-0106 available by request