6145-0094 Screening compound: methyl 2-methyl-5-[N-(2,4,5-trimethylbenzenesulfonyl)cyclohexaneamido]-1-benzofuran-3-carboxylate

6145-0094 Screening compound: methyl 2-methyl-5-[N-(2,4,5-trimethylbenzenesulfonyl)cyclohexaneamido]-1-benzofuran-3-carboxylate
6145-0094 Screening compound: methyl 2-methyl-5-[N-(2,4,5-trimethylbenzenesulfonyl)cyclohexaneamido]-1-benzofuran-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6145-0094
methyl 2-methyl-5-[N-(2,4,5-trimethylbenzenesulfonyl)cyclohexaneamido]-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

6145-0094

Molecular Formula

C27H31NO6S (C27 H31 NO6 S)

Compound Name

methyl 2-methyl-5-[N-(2,4,5-trimethylbenzenesulfonyl)cyclohexaneamido]-1-benzofuran-3-carboxylate

IUPAC name

methyl 2-methyl-5-[N-(245-trimethylbenzenesulfonyl)cyclohexaneamido]-1-benzofuran-3-carboxylate

SMILES

Cc1c(C(OC)=O)c(cc(cc2)N(C(C3CCCCC3)=O)S(c3c(C)cc(C)c(C)c3)(=O)=O)c2o1

InChI

InChI=1S/C27H31NO6S/c1-16-13-18(3)24(14-17(16)2)35(31,32)28(26(29)20-9-7-6-8-10-20)21-11-12-23-22(15-21)25(19(4)34-23)27(30)33-5/h11-15,20H,6-10H2,1-5H3

InChI Key

JHAYUUNLMHAXOX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03495586

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

497.61

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.233

Distribution Coefficient, logD

6.233

Water Solubility, LogSw

-5.48

Polar Surface Area

74.860

Acid Dissociation Constant (pKa)

19.87

Base Dissociation Constant (pKb)

-14.35

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.70

6145-0094 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CORONAVIRUS Library (20774 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 6145-0094 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6145-0094?
Check Price and Availability of 6145-0094, 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 6145-0094 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6145-0094
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6145-0094
  • 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 6145-0094 available by request