2858-0412 Screening compound: N-[4-(sec-butylamino)-6-chloro-1,3,5-triazin-2-yl]-N-[(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)methyl]cyanamide

2858-0412 Screening compound: N-[4-(sec-butylamino)-6-chloro-1,3,5-triazin-2-yl]-N-[(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)methyl]cyanamide
2858-0412 Screening compound: N-[4-(sec-butylamino)-6-chloro-1,3,5-triazin-2-yl]-N-[(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)methyl]cyanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 2858-0412
N-[4-(sec-butylamino)-6-chloro-1,3,5-triazin-2-yl]-N-[(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)methyl]cyanamide

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

2858-0412

Molecular Formula

C16H16ClN7O3S (C16 H16 ClN7 O3 S)

Compound Name

N-[4-(sec-butylamino)-6-chloro-1,3,5-triazin-2-yl]-N-[(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)methyl]cyanamide

IUPAC name

2-[({4-[(butan-2-yl)amino]-6-chloro-135-triazin-2-yl}(cyano)amino)methyl]-23-dihydro-1lambda62-benzothiazole-113-trione

SMILES

CCC(C)Nc1nc(Cl)nc(N(CN(C(c2c3cccc2)=O)S3(=O)=O)C#N)n1

InChI

InChI=1S/C16H16ClN7O3S/c1-3-10(2)19-15-20-14(17)21-16(22-15)23(8-18)9-24-13(25)11-6-4-5-7-12(11)28(24,26)27/h4-7,10H,3,9H2,1-2H3,(H,19,20,21,22)/t10-/m0/s1

InChI Key

OMGBOSSCVRHNAO-JTQLQIEISA-N

MDL Number (MFCD)

MFCD00349082

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.87

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.798

Distribution Coefficient, logD

2.798

Water Solubility, LogSw

-3.86

Polar Surface Area

104.424

Acid Dissociation Constant (pKa)

15.25

Base Dissociation Constant (pKb)

0.58

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.30

2858-0412 in Drug Discovery

Included in Screening Libraries

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

?ysteine Targeted Covalent Library (39471 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 2858-0412 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2858-0412?
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What is the minimum amount of 2858-0412 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2858-0412
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2858-0412
  • 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 2858-0412 available by request