C597-0081 Screening compound: 2-oxo-N-[1-oxo-3-phenyl-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1,2,3,4-tetrahydroquinoline-6-sulfonamide

C597-0081 Screening compound: 2-oxo-N-[1-oxo-3-phenyl-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1,2,3,4-tetrahydroquinoline-6-sulfonamide
C597-0081 Screening compound: 2-oxo-N-[1-oxo-3-phenyl-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1,2,3,4-tetrahydroquinoline-6-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C597-0081
2-oxo-N-[1-oxo-3-phenyl-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1,2,3,4-tetrahydroquinoline-6-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

C597-0081

Molecular Formula

C27H27N3O4S (C27 H27 N3 O4 S)

Compound Name

2-oxo-N-[1-oxo-3-phenyl-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1,2,3,4-tetrahydroquinoline-6-sulfonamide

IUPAC name

2-oxo-N-[1-oxo-3-phenyl-1-(1234-tetrahydroisoquinolin-2-yl)propan-2-yl]-1234-tetrahydroquinoline-6-sulfonamide

SMILES

O=C(C(Cc1ccccc1)NS(c(cc1)cc(CC2)c1NC2=O)(=O)=O)N(CC1)Cc2c1cccc2

InChI

InChI=1S/C27H27N3O4S/c31-26-13-10-21-17-23(11-12-24(21)28-26)35(33,34)29-25(16-19-6-2-1-3-7-19)27(32)30-15-14-20-8-4-5-9-22(20)18-30/h1-9,11-12,17,25,29H,10,13-16,18H2,(H,28,31)/t25-/m0/s1

InChI Key

UBDWVZULTWJYJM-VWLOTQADSA-N

MDL Number (MFCD)

MFCD14774368

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

489.6

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.426

Distribution Coefficient, logD

3.424

Water Solubility, LogSw

-3.81

Polar Surface Area

82.972

Acid Dissociation Constant (pKa)

9.90

Base Dissociation Constant (pKb)

-2.74

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.90

C597-0081 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 C597-0081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C597-0081?
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What is the minimum amount of C597-0081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C597-0081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C597-0081
  • 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 C597-0081 available by request