5591-3735 Screening compound: ethyl 2-methyl-5-[N-(2-methyl-5-nitrobenzenesulfonyl)butanamido]-1-benzofuran-3-carboxylate

5591-3735 Screening compound: ethyl 2-methyl-5-[N-(2-methyl-5-nitrobenzenesulfonyl)butanamido]-1-benzofuran-3-carboxylate
5591-3735 Screening compound: ethyl 2-methyl-5-[N-(2-methyl-5-nitrobenzenesulfonyl)butanamido]-1-benzofuran-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5591-3735
ethyl 2-methyl-5-[N-(2-methyl-5-nitrobenzenesulfonyl)butanamido]-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

5591-3735

Molecular Formula

C23H24N2O8S (C23 H24 N2 O8 S)

Compound Name

ethyl 2-methyl-5-[N-(2-methyl-5-nitrobenzenesulfonyl)butanamido]-1-benzofuran-3-carboxylate

IUPAC name

ethyl 2-methyl-5-[N-(2-methyl-5-nitrobenzenesulfonyl)butanamido]-1-benzofuran-3-carboxylate

SMILES

CCCC(N(c(cc1)cc2c1oc(C)c2C(OCC)=O)S(c1c(C)ccc([N+]([O-])=O)c1)(=O)=O)=O

InChI

InChI=1S/C23H24N2O8S/c1-5-7-21(26)24(34(30,31)20-13-17(25(28)29)9-8-14(20)3)16-10-11-19-18(12-16)22(15(4)33-19)23(27)32-6-2/h8-13H,5-7H2,1-4H3

InChI Key

KWAPWOVRPOPBTQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03472718

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.52

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.853

Distribution Coefficient, logD

4.853

Water Solubility, LogSw

-4.79

Polar Surface Area

107.373

Acid Dissociation Constant (pKa)

20.98

Base Dissociation Constant (pKb)

-16.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.40

5591-3735 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 5591-3735 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5591-3735?
Check Price and Availability of 5591-3735, 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 5591-3735 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5591-3735
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5591-3735
  • 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 5591-3735 available by request