7591-0599 Screening compound: 4-methyl-N~1~-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]-1-benzenesulfonamide

7591-0599 Screening compound: 4-methyl-N~1~-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]-1-benzenesulfonamide
7591-0599 Screening compound: 4-methyl-N~1~-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]-1-benzenesulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 7591-0599
4-methyl-N~1~-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]-1-benzenesulfonamide

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

7591-0599

Molecular Formula

C21H17F3N4O5S (C21 H17 F3 N4 O5 S)

Compound Name

4-methyl-N~1~-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]-1-benzenesulfonamide

IUPAC name

4-methyl-N-[1-(4-methylphenyl)-246-trioxo-5-(trifluoromethyl)-1H2H3H4H5H6H7H-pyrrolo[23-d]pyrimidin-5-yl]benzene-1-sulfonamide

SMILES

Cc(cc1)ccc1N(C(NC(C1(C(F)(F)F)NS(c2ccc(C)cc2)(=O)=O)=O)=C1C(N1)=O)C1=O

InChI

InChI=1S/C21H17F3N4O5S/c1-11-3-7-13(8-4-11)28-16-15(17(29)26-19(28)31)20(18(30)25-16,21(22,23)24)27-34(32,33)14-9-5-12(2)6-10-14/h3-10,27H,1-2H3,(H,25,30)(H,26,29,31)/t20-/m0/s1

InChI Key

HZZRLZVRWHOAEX-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD04190953

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

494.45

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.823

Distribution Coefficient, logD

-1.336

Water Solubility, LogSw

-3.57

Polar Surface Area

107.160

Acid Dissociation Constant (pKa)

3.24

Base Dissociation Constant (pKb)

-9.75

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.05

7591-0599 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 7591-0599 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7591-0599?
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What is the minimum amount of 7591-0599 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7591-0599
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7591-0599
  • 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 7591-0599 available by request