C481-1781 Screening compound: N-{1-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl}-2,1,3-benzothiadiazole-4-sulfonamide

C481-1781 Screening compound: N-{1-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl}-2,1,3-benzothiadiazole-4-sulfonamide
C481-1781 Screening compound: N-{1-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl}-2,1,3-benzothiadiazole-4-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C481-1781
N-{1-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl}-2,1,3-benzothiadiazole-4-sulfonamide

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

C481-1781

Molecular Formula

C27H25N5O5S2 (C27 H25 N5 O5 S2)

Compound Name

N-{1-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl}-2,1,3-benzothiadiazole-4-sulfonamide

IUPAC name

N-{1-[35-dioxo-4-(2-phenylethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl}-213-benzothiadiazole-4-sulfonamide

SMILES

O=C(C(Cc1ccccc1)NS(c1cccc2nsnc12)(=O)=O)N(CC(N1CCc2ccccc2)=O)CC1=O

InChI

InChI=1S/C27H25N5O5S2/c33-24-17-31(18-25(34)32(24)15-14-19-8-3-1-4-9-19)27(35)22(16-20-10-5-2-6-11-20)30-39(36,37)23-13-7-12-21-26(23)29-38-28-21/h1-13,22,30H,14-18H2/t22-/m0/s1

InChI Key

PTSOLQKNXWCBHS-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD14760769

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

563.66

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.300

Distribution Coefficient, logD

2.112

Water Solubility, LogSw

-2.78

Polar Surface Area

108.809

Acid Dissociation Constant (pKa)

7.67

Base Dissociation Constant (pKb)

-1.17

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.20

C481-1781 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 C481-1781 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C481-1781?
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What is the minimum amount of C481-1781 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C481-1781
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C481-1781
  • 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 C481-1781 available by request