3506-0268 Screening compound: 3,4-dimethylphenyl 2-methyl-5-(pyrrolidine-1-sulfonyl)benzoate

3506-0268 Screening compound: 3,4-dimethylphenyl 2-methyl-5-(pyrrolidine-1-sulfonyl)benzoate
3506-0268 Screening compound: 3,4-dimethylphenyl 2-methyl-5-(pyrrolidine-1-sulfonyl)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3506-0268
3,4-dimethylphenyl 2-methyl-5-(pyrrolidine-1-sulfonyl)benzoate

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

3506-0268

Molecular Formula

C20H23NO4S (C20 H23 NO4 S)

Compound Name

3,4-dimethylphenyl 2-methyl-5-(pyrrolidine-1-sulfonyl)benzoate

IUPAC name

34-dimethylphenyl 2-methyl-5-(pyrrolidine-1-sulfonyl)benzoate

SMILES

Cc(cc1)c(C)cc1OC(c1c(C)ccc(S(N2CCCC2)(=O)=O)c1)=O

InChI

InChI=1S/C20H23NO4S/c1-14-6-8-17(12-16(14)3)25-20(22)19-13-18(9-7-15(19)2)26(23,24)21-10-4-5-11-21/h6-9,12-13H,4-5,10-11H2,1-3H3

InChI Key

QBXGHGCTUDIJIX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01197638

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

373.47

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.820

Distribution Coefficient, logD

4.820

Water Solubility, LogSw

-4.63

Polar Surface Area

52.693

Acid Dissociation Constant (pKa)

27.26

Base Dissociation Constant (pKb)

-3.66

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.00

3506-0268 in Drug Discovery

Included in Screening Libraries

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

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 3506-0268 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3506-0268?
Check Price and Availability of 3506-0268, 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 3506-0268 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3506-0268
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3506-0268
  • 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 3506-0268 available by request