5549-6011 Screening compound: (3E)-6-(ethanesulfonyl)-3-[2-(3-nitrophenyl)-2-oxoethylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one

5549-6011 Screening compound: (3E)-6-(ethanesulfonyl)-3-[2-(3-nitrophenyl)-2-oxoethylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one
5549-6011 Screening compound: (3E)-6-(ethanesulfonyl)-3-[2-(3-nitrophenyl)-2-oxoethylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5549-6011
(3E)-6-(ethanesulfonyl)-3-[2-(3-nitrophenyl)-2-oxoethylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one

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

5549-6011

Molecular Formula

C18H14N2O7S (C18 H14 N2 O7 S)

Compound Name

(3E)-6-(ethanesulfonyl)-3-[2-(3-nitrophenyl)-2-oxoethylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one

IUPAC name

(3E)-6-(ethanesulfonyl)-3-[2-(3-nitrophenyl)-2-oxoethylidene]-34-dihydro-2H-14-benzoxazin-2-one

SMILES

CCS(c(cc1)cc(N/C2=C/C(c3cc([N+]([O-])=O)ccc3)=O)c1OC2=O)(=O)=O

InChI

InChI=1S/C18H14N2O7S/c1-2-28(25,26)13-6-7-17-14(9-13)19-15(18(22)27-17)10-16(21)11-4-3-5-12(8-11)20(23)24/h3-10,19H,2H2,1H3

InChI Key

OIHRYGIABMIGAG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03295256

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.38

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.367

Distribution Coefficient, logD

2.363

Water Solubility, LogSw

-3.08

Polar Surface Area

107.813

Acid Dissociation Constant (pKa)

9.45

Base Dissociation Constant (pKb)

-0.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

References: we are preparing a list of scientific research reports with 5549-6011 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5549-6011?
Check Price and Availability of 5549-6011, 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 5549-6011 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5549-6011
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5549-6011
  • 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 5549-6011 available by request