E557-0453 Screening compound: N-[(4-chlorophenyl)methyl]-2-[3-oxo-6-(pyrrolidine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzoxazin-4-yl]acetamide

E557-0453 Screening compound: N-[(4-chlorophenyl)methyl]-2-[3-oxo-6-(pyrrolidine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzoxazin-4-yl]acetamide
E557-0453 Screening compound: N-[(4-chlorophenyl)methyl]-2-[3-oxo-6-(pyrrolidine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzoxazin-4-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E557-0453
N-[(4-chlorophenyl)methyl]-2-[3-oxo-6-(pyrrolidine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzoxazin-4-yl]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

E557-0453

Molecular Formula

C21H22ClN3O5S (C21 H22 ClN3 O5 S)

Compound Name

N-[(4-chlorophenyl)methyl]-2-[3-oxo-6-(pyrrolidine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzoxazin-4-yl]acetamide

IUPAC name

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

SMILES

O=C(CN1c(cc(cc2)S(N3CCCC3)(=O)=O)c2OCC1=O)NCc(cc1)ccc1Cl

InChI

InChI=1S/C21H22ClN3O5S/c22-16-5-3-15(4-6-16)12-23-20(26)13-25-18-11-17(7-8-19(18)30-14-21(25)27)31(28,29)24-9-1-2-10-24/h3-8,11H,1-2,9-10,12-14H2,(H,23,26)

InChI Key

ITVNGUTUFSWMFQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14898466

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

463.94

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.417

Distribution Coefficient, logD

2.417

Water Solubility, LogSw

-3.37

Polar Surface Area

80.617

Acid Dissociation Constant (pKa)

12.58

Base Dissociation Constant (pKb)

-2.03

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

References: we are preparing a list of scientific research reports with E557-0453 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E557-0453?
Check Price and Availability of E557-0453, 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 E557-0453 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E557-0453
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E557-0453
  • 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 E557-0453 available by request