3681-1204 Screening compound: 2-chloro-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl benzenesulfonate

3681-1204 Screening compound: 2-chloro-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl benzenesulfonate
3681-1204 Screening compound: 2-chloro-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl benzenesulfonate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3681-1204
2-chloro-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl benzenesulfonate

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

3681-1204

Molecular Formula

C19H15ClN2O7S (C19 H15 ClN2 O7 S)

Compound Name

2-chloro-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl benzenesulfonate

IUPAC name

2-chloro-6-ethoxy-4-[(246-trioxo-13-diazinan-5-ylidene)methyl]phenyl benzenesulfonate

SMILES

CCOc1cc(C=C(C(NC(N2)=O)=O)C2=O)cc(Cl)c1OS(c1ccccc1)(=O)=O

InChI

InChI=1S/C19H15ClN2O7S/c1-2-28-15-10-11(8-13-17(23)21-19(25)22-18(13)24)9-14(20)16(15)29-30(26,27)12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H2,21,22,23,24,25)

InChI Key

ANVMNULOTKTXSU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02608987

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.86

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.536

Distribution Coefficient, logD

2.189

Water Solubility, LogSw

-3.44

Polar Surface Area

105.788

Acid Dissociation Constant (pKa)

7.31

Base Dissociation Constant (pKb)

-6.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.50

3681-1204 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3681-1204 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3681-1204?
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What is the minimum amount of 3681-1204 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3681-1204
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3681-1204
  • 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 3681-1204 available by request