3461-0341 Screening compound: 2-methoxyethyl 2-methyl-5-(3-nitrobenzenesulfonamido)-1-benzofuran-3-carboxylate

3461-0341 Screening compound: 2-methoxyethyl 2-methyl-5-(3-nitrobenzenesulfonamido)-1-benzofuran-3-carboxylate
3461-0341 Screening compound: 2-methoxyethyl 2-methyl-5-(3-nitrobenzenesulfonamido)-1-benzofuran-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3461-0341
2-methoxyethyl 2-methyl-5-(3-nitrobenzenesulfonamido)-1-benzofuran-3-carboxylate

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

3461-0341

Molecular Formula

C19H18N2O8S (C19 H18 N2 O8 S)

Compound Name

2-methoxyethyl 2-methyl-5-(3-nitrobenzenesulfonamido)-1-benzofuran-3-carboxylate

IUPAC name

2-methoxyethyl 2-methyl-5-(3-nitrobenzenesulfonamido)-1-benzofuran-3-carboxylate

SMILES

Cc1c(C(OCCOC)=O)c(cc(cc2)NS(c3cc([N+]([O-])=O)ccc3)(=O)=O)c2o1

InChI

InChI=1S/C19H18N2O8S/c1-12-18(19(22)28-9-8-27-2)16-10-13(6-7-17(16)29-12)20-30(25,26)15-5-3-4-14(11-15)21(23)24/h3-7,10-11,20H,8-9H2,1-2H3

InChI Key

RSYXAVWGPLQNAR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02732828

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.43

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.698

Distribution Coefficient, logD

2.225

Water Solubility, LogSw

-3.21

Polar Surface Area

111.607

Acid Dissociation Constant (pKa)

7.10

Base Dissociation Constant (pKb)

-13.49

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.10

3461-0341 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 3461-0341 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3461-0341?
Check Price and Availability of 3461-0341, 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 3461-0341 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3461-0341
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3461-0341
  • 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 3461-0341 available by request