4100-2639 Screening compound: 1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(2-nitrobenzenesulfonyl)piperazine

4100-2639 Screening compound: 1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(2-nitrobenzenesulfonyl)piperazine
4100-2639 Screening compound: 1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(2-nitrobenzenesulfonyl)piperazine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4100-2639
1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(2-nitrobenzenesulfonyl)piperazine

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

4100-2639

Molecular Formula

C18H19N3O6S (C18 H19 N3 O6 S)

Compound Name

1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-(2-nitrobenzenesulfonyl)piperazine

IUPAC name

1-[(2H-13-benzodioxol-5-yl)methyl]-4-(2-nitrobenzenesulfonyl)piperazine

SMILES

[O-][N+](c(cccc1)c1S(N1CCN(Cc(cc2)cc3c2OCO3)CC1)(=O)=O)=O

InChI

InChI=1S/C18H19N3O6S/c22-21(23)15-3-1-2-4-18(15)28(24,25)20-9-7-19(8-10-20)12-14-5-6-16-17(11-14)27-13-26-16/h1-6,11H,7-10,12-13H2

InChI Key

CZOCOEBOCSNKST-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02816233

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

405.43

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.141

Distribution Coefficient, logD

2.046

Water Solubility, LogSw

-2.62

Polar Surface Area

85.686

Acid Dissociation Constant (pKa)

28.13

Base Dissociation Constant (pKb)

6.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

4100-2639 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4100-2639 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4100-2639?
Check Price and Availability of 4100-2639, 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 4100-2639 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4100-2639
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4100-2639
  • 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 4100-2639 available by request