4413-0008 Screening compound: N-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-3,4-dimethoxy-N-(4-methoxyphenyl)benzene-1-sulfonamide

4413-0008 Screening compound: N-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-3,4-dimethoxy-N-(4-methoxyphenyl)benzene-1-sulfonamide
4413-0008 Screening compound: N-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-3,4-dimethoxy-N-(4-methoxyphenyl)benzene-1-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4413-0008
N-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-3,4-dimethoxy-N-(4-methoxyphenyl)benzene-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

4413-0008

Molecular Formula

C27H30FN3O6S (C27 H30 FN3 O6 S)

Compound Name

N-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-3,4-dimethoxy-N-(4-methoxyphenyl)benzene-1-sulfonamide

IUPAC name

N-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-34-dimethoxy-N-(4-methoxyphenyl)benzene-1-sulfonamide

SMILES

COc(cc1)ccc1N(CC(N(CC1)CCN1c(cc1)ccc1F)=O)S(c(cc1)cc(OC)c1OC)(=O)=O

InChI

InChI=1S/C27H30FN3O6S/c1-35-23-10-8-22(9-11-23)31(38(33,34)24-12-13-25(36-2)26(18-24)37-3)19-27(32)30-16-14-29(15-17-30)21-6-4-20(28)5-7-21/h4-13,18H,14-17,19H2,1-3H3

InChI Key

UOUYRYBGSQUPIY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03160598

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

543.62

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.403

Distribution Coefficient, logD

3.403

Water Solubility, LogSw

-3.84

Polar Surface Area

74.250

Acid Dissociation Constant (pKa)

20.71

Base Dissociation Constant (pKb)

5.49

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.60

4413-0008 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

Antiviral HBV Library (10007 compounds)

Antiviral Library (67538 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Immune system
Mechanism of action:
  • PPI modulators
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 4413-0008 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4413-0008?
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What is the minimum amount of 4413-0008 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4413-0008
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4413-0008
  • 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 4413-0008 available by request