8602-0012 Screening compound: methyl 4-(4-acetamidobenzenesulfonamido)-2-methyl-5-oxo-1-(2-phenylethyl)-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate

8602-0012 Screening compound: methyl 4-(4-acetamidobenzenesulfonamido)-2-methyl-5-oxo-1-(2-phenylethyl)-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
8602-0012 Screening compound: methyl 4-(4-acetamidobenzenesulfonamido)-2-methyl-5-oxo-1-(2-phenylethyl)-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8602-0012
methyl 4-(4-acetamidobenzenesulfonamido)-2-methyl-5-oxo-1-(2-phenylethyl)-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate

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

8602-0012

Molecular Formula

C24H24F3N3O6S (C24 H24 F3 N3 O6 S)

Compound Name

methyl 4-(4-acetamidobenzenesulfonamido)-2-methyl-5-oxo-1-(2-phenylethyl)-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate

IUPAC name

methyl 4-(4-acetamidobenzenesulfonamido)-2-methyl-5-oxo-1-(2-phenylethyl)-4-(trifluoromethyl)-45-dihydro-1H-pyrrole-3-carboxylate

SMILES

CC(Nc(cc1)ccc1S(NC(C(F)(F)F)(C(C(OC)=O)=C(C)N1CCc2ccccc2)C1=O)(=O)=O)=O

InChI

InChI=1S/C24H24F3N3O6S/c1-15-20(21(32)36-3)23(24(25,26)27,22(33)30(15)14-13-17-7-5-4-6-8-17)29-37(34,35)19-11-9-18(10-12-19)28-16(2)31/h4-12,29H,13-14H2,1-3H3,(H,28,31)/t23-/m0/s1

InChI Key

BNYFWRZXGRHERS-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD05999027

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

539.53

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.818

Distribution Coefficient, logD

0.148

Water Solubility, LogSw

-3.57

Polar Surface Area

102.946

Acid Dissociation Constant (pKa)

4.73

Base Dissociation Constant (pKb)

-1.73

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.20

8602-0012 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 8602-0012 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8602-0012?
Check Price and Availability of 8602-0012, 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 8602-0012 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8602-0012
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8602-0012
  • 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 8602-0012 available by request