2548-0862 Screening compound: N-[(1E)-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]-4-nitrobenzene-1-sulfonamide

2548-0862 Screening compound: N-[(1E)-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]-4-nitrobenzene-1-sulfonamide
2548-0862 Screening compound: N-[(1E)-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]-4-nitrobenzene-1-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 2548-0862
N-[(1E)-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]-4-nitrobenzene-1-sulfonamide

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

2548-0862

Molecular Formula

C16H16N2O5S (C16 H16 N2 O5 S)

Compound Name

N-[(1E)-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]-4-nitrobenzene-1-sulfonamide

IUPAC name

N-[(1E)-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-25-dien-1-ylidene]-4-nitrobenzene-1-sulfonamide

SMILES

CC(C)C(C(C=C1C)=O)=C/C1=N\S(c(cc1)ccc1[N+]([O-])=O)(=O)=O

InChI

InChI=1S/C16H16N2O5S/c1-10(2)14-9-15(11(3)8-16(14)19)17-24(22,23)13-6-4-12(5-7-13)18(20)21/h4-10H,1-3H3

InChI Key

SEWDABXXHSDLRO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00518115

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

348.38

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.577

Distribution Coefficient, logD

3.577

Water Solubility, LogSw

-3.82

Polar Surface Area

86.011

Acid Dissociation Constant (pKa)

30.60

Base Dissociation Constant (pKb)

1.72

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

2548-0862 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 2548-0862 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2548-0862?
Check Price and Availability of 2548-0862, 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 2548-0862 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2548-0862
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2548-0862
  • 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 2548-0862 available by request