5310-5008 Screening compound: N~1~-[2,2,2-trichloro-1-(3-toluidino)ethyl]-2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetamide

5310-5008 Screening compound: N~1~-[2,2,2-trichloro-1-(3-toluidino)ethyl]-2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetamide
5310-5008 Screening compound: N~1~-[2,2,2-trichloro-1-(3-toluidino)ethyl]-2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5310-5008
N~1~-[2,2,2-trichloro-1-(3-toluidino)ethyl]-2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetamide

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

5310-5008

Molecular Formula

C18H16Cl3N3O4S (C18 H16 Cl3 N3 O4 S)

Compound Name

N~1~-[2,2,2-trichloro-1-(3-toluidino)ethyl]-2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetamide

IUPAC name

N-{222-trichloro-1-[(3-methylphenyl)amino]ethyl}-2-(113-trioxo-23-dihydro-1lambda62-benzothiazol-2-yl)acetamide

SMILES

Cc1cccc(NC(C(Cl)(Cl)Cl)NC(CN(C(c2c3cccc2)=O)S3(=O)=O)=O)c1

InChI

InChI=1S/C18H16Cl3N3O4S/c1-11-5-4-6-12(9-11)22-17(18(19,20)21)23-15(25)10-24-16(26)13-7-2-3-8-14(13)29(24,27)28/h2-9,17,22H,10H2,1H3,(H,23,25)/t17-/m1/s1

InChI Key

FVHUMMISDPBJEO-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD03497585

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

476.77

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.741

Distribution Coefficient, logD

2.736

Water Solubility, LogSw

-3.71

Polar Surface Area

78.453

Acid Dissociation Constant (pKa)

9.37

Base Dissociation Constant (pKb)

-1.91

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.20

References: we are preparing a list of scientific research reports with 5310-5008 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5310-5008?
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What is the minimum amount of 5310-5008 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5310-5008
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5310-5008
  • 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 5310-5008 available by request