5591-1560 Screening compound: methyl 2-methyl-5-[N-(3-nitrobenzenesulfonyl)butanamido]-1-benzofuran-3-carboxylate

5591-1560 Screening compound: methyl 2-methyl-5-[N-(3-nitrobenzenesulfonyl)butanamido]-1-benzofuran-3-carboxylate
5591-1560 Screening compound: methyl 2-methyl-5-[N-(3-nitrobenzenesulfonyl)butanamido]-1-benzofuran-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5591-1560
methyl 2-methyl-5-[N-(3-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

5591-1560

Molecular Formula

C21H20N2O8S (C21 H20 N2 O8 S)

Compound Name

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

IUPAC name

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

SMILES

CCCC(N(c(cc1)cc2c1oc(C)c2C(OC)=O)S(c1cc([N+]([O-])=O)ccc1)(=O)=O)=O

InChI

InChI=1S/C21H20N2O8S/c1-4-6-19(24)22(32(28,29)16-8-5-7-15(11-16)23(26)27)14-9-10-18-17(12-14)20(13(2)31-18)21(25)30-3/h5,7-12H,4,6H2,1-3H3

InChI Key

JSSFSCUABXCNCI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02345830

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

460.46

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.975

Distribution Coefficient, logD

3.975

Water Solubility, LogSw

-4.25

Polar Surface Area

107.793

Acid Dissociation Constant (pKa)

20.98

Base Dissociation Constant (pKb)

-16.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

References: we are preparing a list of scientific research reports with 5591-1560 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5591-1560?
Check Price and Availability of 5591-1560, 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 5591-1560 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5591-1560
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5591-1560
  • 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 5591-1560 available by request