4577-0698 Screening compound: methyl 3-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-4-methylbenzoate

4577-0698 Screening compound: methyl 3-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-4-methylbenzoate
4577-0698 Screening compound: methyl 3-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-4-methylbenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4577-0698
methyl 3-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-4-methylbenzoate

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

4577-0698

Molecular Formula

C17H17NO6S (C17 H17 NO6 S)

Compound Name

methyl 3-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-4-methylbenzoate

IUPAC name

methyl 3-(23-dihydro-14-benzodioxine-6-sulfonamido)-4-methylbenzoate

SMILES

Cc(ccc(C(OC)=O)c1)c1NS(c(cc1)cc2c1OCCO2)(=O)=O

InChI

InChI=1S/C17H17NO6S/c1-11-3-4-12(17(19)22-2)9-14(11)18-25(20,21)13-5-6-15-16(10-13)24-8-7-23-15/h3-6,9-10,18H,7-8H2,1-2H3

InChI Key

YRHDAVZQMSEEIT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03042810

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

363.39

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.211

Distribution Coefficient, logD

2.207

Water Solubility, LogSw

-2.80

Polar Surface Area

77.187

Acid Dissociation Constant (pKa)

9.51

Base Dissociation Constant (pKb)

-11.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.50

4577-0698 in Drug Discovery

Included in Screening Libraries

Anti-Aging Library (44940 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Cardiovascular Library (22201 compounds)

Human GPCR Annotated Library (5539 compounds)

SH2 Library (10483 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Metabolic
  • Immune system
  • Cardiovascular
  • Cancer
  • Endocrine
Mechanism of action:
  • Epigenetic
  • PPI modulators

References: we are preparing a list of scientific research reports with 4577-0698 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4577-0698?
Check Price and Availability of 4577-0698, 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 4577-0698 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4577-0698
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4577-0698
  • 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 4577-0698 available by request