K831-0190 Screening compound: 1-(2-methyl-5-nitrobenzenesulfonyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine

K831-0190 Screening compound: 1-(2-methyl-5-nitrobenzenesulfonyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
K831-0190 Screening compound: 1-(2-methyl-5-nitrobenzenesulfonyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine alternative view

Chemical Structure Depiction of ChemDiv screening compound K831-0190
1-(2-methyl-5-nitrobenzenesulfonyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine

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

K831-0190

Molecular Formula

C21H27N3O7S (C21 H27 N3 O7 S)

Compound Name

1-(2-methyl-5-nitrobenzenesulfonyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine

IUPAC name

1-(2-methyl-5-nitrobenzenesulfonyl)-4-[(234-trimethoxyphenyl)methyl]piperazine

SMILES

Cc(ccc([N+]([O-])=O)c1)c1S(N1CCN(Cc(ccc(OC)c2OC)c2OC)CC1)(=O)=O

InChI

InChI=1S/C21H27N3O7S/c1-15-5-7-17(24(25)26)13-19(15)32(27,28)23-11-9-22(10-12-23)14-16-6-8-18(29-2)21(31-4)20(16)30-3/h5-8,13H,9-12,14H2,1-4H3

InChI Key

XHMNODOUIZQLLP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02939124

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

465.53

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.967

Distribution Coefficient, logD

2.867

Water Solubility, LogSw

-3.29

Polar Surface Area

91.936

Acid Dissociation Constant (pKa)

27.12

Base Dissociation Constant (pKb)

6.81

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.90

K831-0190 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K831-0190 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K831-0190?
Check Price and Availability of K831-0190, 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 K831-0190 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K831-0190
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K831-0190
  • 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 K831-0190 available by request