4715-0042 Screening compound: 2-{[5-cyano-4-(3-methoxyphenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)butanamide

4715-0042 Screening compound: 2-{[5-cyano-4-(3-methoxyphenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)butanamide
4715-0042 Screening compound: 2-{[5-cyano-4-(3-methoxyphenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4715-0042
2-{[5-cyano-4-(3-methoxyphenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)butanamide

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

4715-0042

Molecular Formula

C22H21N5O5S2 (C22 H21 N5 O5 S2)

Compound Name

2-{[5-cyano-4-(3-methoxyphenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)butanamide

IUPAC name

2-{[5-cyano-4-(3-methoxyphenyl)-6-oxo-16-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)butanamide

SMILES

CCC(C(Nc(cc1)ccc1S(N)(=O)=O)=O)SC(NC1=O)=NC(c2cc(OC)ccc2)=C1C#N

InChI

InChI=1S/C22H21N5O5S2/c1-3-18(21(29)25-14-7-9-16(10-8-14)34(24,30)31)33-22-26-19(17(12-23)20(28)27-22)13-5-4-6-15(11-13)32-2/h4-11,18H,3H2,1-2H3,(H,25,29)(H2,24,30,31)(H,26,27,28)/t18-/m0/s1

InChI Key

DLDDCGAZVYQHHN-SFHVURJKSA-N

MDL Number (MFCD)

MFCD02175024

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.57

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.293

Distribution Coefficient, logD

-0.813

Water Solubility, LogSw

-3.04

Polar Surface Area

132.948

Acid Dissociation Constant (pKa)

4.29

Base Dissociation Constant (pKb)

0.82

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.20

4715-0042 in Drug Discovery

Included in Screening Libraries

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

Therapeutical Diversity Annotated Library (7563 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4715-0042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4715-0042?
Check Price and Availability of 4715-0042, 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 4715-0042 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4715-0042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4715-0042
  • 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 4715-0042 available by request