3971-1742 Screening compound: 3-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]propyl 2-chloro-2-phenylacetate

3971-1742 Screening compound: 3-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]propyl 2-chloro-2-phenylacetate
3971-1742 Screening compound: 3-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]propyl 2-chloro-2-phenylacetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3971-1742
3-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]propyl 2-chloro-2-phenylacetate

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

3971-1742

Molecular Formula

C18H17ClN2O4S (C18 H17 ClN2 O4 S)

Compound Name

3-[(1,1-dioxo-1H-1,2-benzisothiazol-3-yl)amino]propyl 2-chloro-2-phenylacetate

IUPAC name

3-[(11-dioxo-1lambda62-benzothiazol-3-yl)amino]propyl 2-chloro-2-phenylacetate

SMILES

O=C(C(c1ccccc1)Cl)OCCCNC(c1c2cccc1)=NS2(=O)=O

InChI

InChI=1S/C18H17ClN2O4S/c19-16(13-7-2-1-3-8-13)18(22)25-12-6-11-20-17-14-9-4-5-10-15(14)26(23,24)21-17/h1-5,7-10,16H,6,11-12H2,(H,20,21)/t16-/m1/s1

InChI Key

ZYKGVPQTTVISKW-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD02315022

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

392.86

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.815

Distribution Coefficient, logD

2.815

Water Solubility, LogSw

-3.62

Polar Surface Area

73.056

Acid Dissociation Constant (pKa)

12.39

Base Dissociation Constant (pKb)

-2.51

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.20

3971-1742 in Drug Discovery

Included in Screening Libraries

NOTUM (Wnt signaling) Library (3881 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 3971-1742 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3971-1742?
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What is the minimum amount of 3971-1742 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3971-1742
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3971-1742
  • 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 3971-1742 available by request