C534-0698 Screening compound: 2-[6-(azepane-1-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide

C534-0698 Screening compound: 2-[6-(azepane-1-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide
C534-0698 Screening compound: 2-[6-(azepane-1-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C534-0698
2-[6-(azepane-1-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide

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

C534-0698

Molecular Formula

C21H31N3O6S (C21 H31 N3 O6 S)

Compound Name

2-[6-(azepane-1-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide

IUPAC name

2-[6-(azepane-1-sulfonyl)-3-oxo-34-dihydro-2H-14-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide

SMILES

CCOCCCNC(CN1c(cc(cc2)S(N3CCCCCC3)(=O)=O)c2OCC1=O)=O

InChI

InChI=1S/C21H31N3O6S/c1-2-29-13-7-10-22-20(25)15-24-18-14-17(8-9-19(18)30-16-21(24)26)31(27,28)23-11-5-3-4-6-12-23/h8-9,14H,2-7,10-13,15-16H2,1H3,(H,22,25)

InChI Key

IQFGHLQZRGFMMP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14768550

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.56

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.486

Distribution Coefficient, logD

1.486

Water Solubility, LogSw

-2.66

Polar Surface Area

88.672

Acid Dissociation Constant (pKa)

15.51

Base Dissociation Constant (pKb)

1.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

61.90

C534-0698 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

Dark Chemical Matter Library (18430 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
  • Mimetics
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C534-0698 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C534-0698?
Check Price and Availability of C534-0698, 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 C534-0698 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C534-0698
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C534-0698
  • 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 C534-0698 available by request