4514-0996 Screening compound: 2-{5-oxo-1-phenyl-3-[2-(4-sulfamoylphenyl)ethyl]-2-sulfanylideneimidazolidin-4-yl}-N-(4-propoxyphenyl)acetamide

4514-0996 Screening compound: 2-{5-oxo-1-phenyl-3-[2-(4-sulfamoylphenyl)ethyl]-2-sulfanylideneimidazolidin-4-yl}-N-(4-propoxyphenyl)acetamide
4514-0996 Screening compound: 2-{5-oxo-1-phenyl-3-[2-(4-sulfamoylphenyl)ethyl]-2-sulfanylideneimidazolidin-4-yl}-N-(4-propoxyphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4514-0996
2-{5-oxo-1-phenyl-3-[2-(4-sulfamoylphenyl)ethyl]-2-sulfanylideneimidazolidin-4-yl}-N-(4-propoxyphenyl)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

4514-0996

Molecular Formula

C28H30N4O5S2 (C28 H30 N4 O5 S2)

Compound Name

2-{5-oxo-1-phenyl-3-[2-(4-sulfamoylphenyl)ethyl]-2-sulfanylideneimidazolidin-4-yl}-N-(4-propoxyphenyl)acetamide

IUPAC name

2-{5-oxo-1-phenyl-3-[2-(4-sulfamoylphenyl)ethyl]-2-sulfanylideneimidazolidin-4-yl}-N-(4-propoxyphenyl)acetamide

SMILES

CCCOc(cc1)ccc1NC(CC(C(N1c2ccccc2)=O)N(CCc(cc2)ccc2S(N)(=O)=O)C1=S)=O

InChI

InChI=1S/C28H30N4O5S2/c1-2-18-37-23-12-10-21(11-13-23)30-26(33)19-25-27(34)32(22-6-4-3-5-7-22)28(38)31(25)17-16-20-8-14-24(15-9-20)39(29,35)36/h3-15,25H,2,16-19H2,1H3,(H,30,33)(H2,29,35,36)/t25-/m0/s1

InChI Key

SIDWKGOYPFOOAJ-VWLOTQADSA-N

MDL Number (MFCD)

MFCD02230522

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

566.7

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.215

Distribution Coefficient, logD

3.215

Water Solubility, LogSw

-3.60

Polar Surface Area

99.396

Acid Dissociation Constant (pKa)

10.18

Base Dissociation Constant (pKb)

2.10

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

4514-0996 in Drug Discovery

Included in Screening Libraries

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

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4514-0996 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4514-0996?
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What is the minimum amount of 4514-0996 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4514-0996
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4514-0996
  • 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 4514-0996 available by request