5044-0010 Screening compound: 2-{4-[(butylsulfonyl)imino]-1,3,5-triazinan-1-yl}acetate

5044-0010 Screening compound: 2-{4-[(butylsulfonyl)imino]-1,3,5-triazinan-1-yl}acetate
5044-0010 Screening compound: 2-{4-[(butylsulfonyl)imino]-1,3,5-triazinan-1-yl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5044-0010
2-{4-[(butylsulfonyl)imino]-1,3,5-triazinan-1-yl}acetate

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

5044-0010

Molecular Formula

C9H17N4O4S (C9 H17 N4 O4 S)

Compound Name

2-{4-[(butylsulfonyl)imino]-1,3,5-triazinan-1-yl}acetate

IUPAC name

2-{4-[(butane-1-sulfonyl)imino]-135-triazinan-1-yl}acetate

SMILES

CCCCS(N=C1NCN(CC([O-])=O)CN1)(=O)=O

InChI

InChI=1S/C9H18N4O4S/c1-2-3-4-18(16,17)12-9-10-6-13(7-11-9)5-8(14)15/h2-7H2,1H3,(H,14,15)(H2,10,11,12)/p-1

InChI Key

QGGYTOZYRVUDMG-UHFFFAOYSA-M

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

Na+

Molecular Weight

277.32

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

-1.893

Distribution Coefficient, logD

-3.143

Water Solubility, LogSw

-1.19

Polar Surface Area

94.281

Acid Dissociation Constant (pKa)

16.42

Base Dissociation Constant (pKb)

8.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

77.78

5044-0010 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 5044-0010 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5044-0010?
Check Price and Availability of 5044-0010, 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 5044-0010 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5044-0010
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5044-0010
  • 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 5044-0010 available by request