7591-0594 Screening compound: N-[6,6-dimethyl-1-(4-methylphenyl)-2,4-dioxo-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]-4-methylbenzene-1-sulfonamide

7591-0594 Screening compound: N-[6,6-dimethyl-1-(4-methylphenyl)-2,4-dioxo-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]-4-methylbenzene-1-sulfonamide
7591-0594 Screening compound: N-[6,6-dimethyl-1-(4-methylphenyl)-2,4-dioxo-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]-4-methylbenzene-1-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 7591-0594
N-[6,6-dimethyl-1-(4-methylphenyl)-2,4-dioxo-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]-4-methylbenzene-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

7591-0594

Molecular Formula

C25H25F3N2O4S (C25 H25 F3 N2 O4 S)

Compound Name

N-[6,6-dimethyl-1-(4-methylphenyl)-2,4-dioxo-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]-4-methylbenzene-1-sulfonamide

IUPAC name

N-[66-dimethyl-1-(4-methylphenyl)-24-dioxo-3-(trifluoromethyl)-234567-hexahydro-1H-indol-3-yl]-4-methylbenzene-1-sulfonamide

SMILES

CC(C)(CC(N(C1=O)c2ccc(C)cc2)=C2C1(C(F)(F)F)NS(c1ccc(C)cc1)(=O)=O)CC2=O

InChI

InChI=1S/C25H25F3N2O4S/c1-15-5-9-17(10-6-15)30-19-13-23(3,4)14-20(31)21(19)24(22(30)32,25(26,27)28)29-35(33,34)18-11-7-16(2)8-12-18/h5-12,29H,13-14H2,1-4H3/t24-/m0/s1

InChI Key

IWKYSWVXWDFGED-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD04187266

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

506.55

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.603

Distribution Coefficient, logD

1.173

Water Solubility, LogSw

-4.37

Polar Surface Area

71.269

Acid Dissociation Constant (pKa)

3.97

Base Dissociation Constant (pKb)

-4.72

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.00

7591-0594 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 7591-0594 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7591-0594?
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What is the minimum amount of 7591-0594 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7591-0594
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7591-0594
  • 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 7591-0594 available by request