K781-4199 Screening compound: 3-(4-bromobenzenesulfonamido)-N-(2,3-dimethylcyclohexyl)propanamide

K781-4199 Screening compound: 3-(4-bromobenzenesulfonamido)-N-(2,3-dimethylcyclohexyl)propanamide
K781-4199 Screening compound: 3-(4-bromobenzenesulfonamido)-N-(2,3-dimethylcyclohexyl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-4199
3-(4-bromobenzenesulfonamido)-N-(2,3-dimethylcyclohexyl)propanamide

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

K781-4199

Molecular Formula

C17H25BrN2O3S (C17 H25 BrN2 O3 S)

Compound Name

3-(4-bromobenzenesulfonamido)-N-(2,3-dimethylcyclohexyl)propanamide

IUPAC name

3-(4-bromobenzenesulfonamido)-N-(23-dimethylcyclohexyl)propanamide

SMILES

CC(CCC1)C(C)C1NC(CCNS(c(cc1)ccc1Br)(=O)=O)=O

InChI

InChI=1S/C17H25BrN2O3S/c1-12-4-3-5-16(13(12)2)20-17(21)10-11-19-24(22,23)15-8-6-14(18)7-9-15/h6-9,12-13,16,19H,3-5,10-11H2,1-2H3,(H,20,21)

InChI Key

XHTOWJGWJPZOIX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02937341

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.37

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.539

Distribution Coefficient, logD

3.539

Water Solubility, LogSw

-3.91

Polar Surface Area

66.425

Acid Dissociation Constant (pKa)

11.26

Base Dissociation Constant (pKb)

4.61

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

58.80

K781-4199 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

CNS targets activity set (6557 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with K781-4199 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-4199?
Check Price and Availability of K781-4199, 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 K781-4199 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-4199
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-4199
  • 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 K781-4199 available by request