V012-5544 Screening compound: N-{1-[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-yl}-N-(3,4-dimethoxyphenyl)-4-fluorobenzene-1-sulfonamide

V012-5544 Screening compound: N-{1-[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-yl}-N-(3,4-dimethoxyphenyl)-4-fluorobenzene-1-sulfonamide
V012-5544 Screening compound: N-{1-[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-yl}-N-(3,4-dimethoxyphenyl)-4-fluorobenzene-1-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V012-5544
N-{1-[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-yl}-N-(3,4-dimethoxyphenyl)-4-fluorobenzene-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

V012-5544

Molecular Formula

C28H31FN2O6S (C28 H31 FN2 O6 S)

Compound Name

N-{1-[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-yl}-N-(3,4-dimethoxyphenyl)-4-fluorobenzene-1-sulfonamide

IUPAC name

N-{1-[(23-dihydro-14-benzodioxin-6-yl)methyl]piperidin-4-yl}-N-(34-dimethoxyphenyl)-4-fluorobenzene-1-sulfonamide

SMILES

COc(ccc(N(C1CCN(Cc(cc2)cc3c2OCCO3)CC1)S(c(cc1)ccc1F)(=O)=O)c1)c1OC

InChI

InChI=1S/C28H31FN2O6S/c1-34-25-10-6-23(18-27(25)35-2)31(38(32,33)24-7-4-21(29)5-8-24)22-11-13-30(14-12-22)19-20-3-9-26-28(17-20)37-16-15-36-26/h3-10,17-18,22H,11-16,19H2,1-2H3

InChI Key

DTNRRDQHGORGCN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19913715

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

542.63

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.822

Distribution Coefficient, logD

2.435

Water Solubility, LogSw

-3.97

Polar Surface Area

66.808

Acid Dissociation Constant (pKa)

25.43

Base Dissociation Constant (pKb)

8.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.70

V012-5544 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with V012-5544 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V012-5544?
Check Price and Availability of V012-5544, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of V012-5544 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V012-5544
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V012-5544
  • 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 V012-5544 available by request