V001-5752 Screening compound: 3-{[N-(butan-2-yl)-1-(2,4-dimethoxyphenyl)formamido]methyl}phenyl 4-fluorobenzene-1-sulfonate

V001-5752 Screening compound: 3-{[N-(butan-2-yl)-1-(2,4-dimethoxyphenyl)formamido]methyl}phenyl 4-fluorobenzene-1-sulfonate
V001-5752 Screening compound: 3-{[N-(butan-2-yl)-1-(2,4-dimethoxyphenyl)formamido]methyl}phenyl 4-fluorobenzene-1-sulfonate alternative view

Chemical Structure Depiction of ChemDiv screening compound V001-5752
3-{[N-(butan-2-yl)-1-(2,4-dimethoxyphenyl)formamido]methyl}phenyl 4-fluorobenzene-1-sulfonate

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

V001-5752

Molecular Formula

C26H28FNO6S (C26 H28 FNO6 S)

Compound Name

3-{[N-(butan-2-yl)-1-(2,4-dimethoxyphenyl)formamido]methyl}phenyl 4-fluorobenzene-1-sulfonate

IUPAC name

3-{[N-(butan-2-yl)-1-(24-dimethoxyphenyl)formamido]methyl}phenyl 4-fluorobenzene-1-sulfonate

SMILES

CCC(C)N(Cc1cccc(OS(c(cc2)ccc2F)(=O)=O)c1)C(c(ccc(OC)c1)c1OC)=O

InChI

InChI=1S/C26H28FNO6S/c1-5-18(2)28(26(29)24-14-11-21(32-3)16-25(24)33-4)17-19-7-6-8-22(15-19)34-35(30,31)23-12-9-20(27)10-13-23/h6-16,18H,5,17H2,1-4H3/t18-/m0/s1

InChI Key

CYXRWOALQALAGY-SFHVURJKSA-N

MDL Number (MFCD)

MFCD19745850

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

501.58

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.139

Distribution Coefficient, logD

5.139

Water Solubility, LogSw

-5.05

Polar Surface Area

66.713

Acid Dissociation Constant (pKa)

26.71

Base Dissociation Constant (pKb)

-2.30

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.92

V001-5752 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 V001-5752 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V001-5752?
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What is the minimum amount of V001-5752 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V001-5752
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V001-5752
  • 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 V001-5752 available by request