C450-0954 Screening compound: 3-(1-acetyl-2,3-dihydro-1H-indole-5-sulfonamido)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

C450-0954 Screening compound: 3-(1-acetyl-2,3-dihydro-1H-indole-5-sulfonamido)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
C450-0954 Screening compound: 3-(1-acetyl-2,3-dihydro-1H-indole-5-sulfonamido)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C450-0954
3-(1-acetyl-2,3-dihydro-1H-indole-5-sulfonamido)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

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

C450-0954

Molecular Formula

C21H26N4O6S2 (C21 H26 N4 O6 S2)

Compound Name

3-(1-acetyl-2,3-dihydro-1H-indole-5-sulfonamido)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

IUPAC name

3-(1-acetyl-23-dihydro-1H-indole-5-sulfonamido)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

SMILES

CC(N(CC1)c(cc2)c1cc2S(NCCC(NCCc(cc1)ccc1S(N)(=O)=O)=O)(=O)=O)=O

InChI

InChI=1S/C21H26N4O6S2/c1-15(26)25-13-10-17-14-19(6-7-20(17)25)33(30,31)24-12-9-21(27)23-11-8-16-2-4-18(5-3-16)32(22,28)29/h2-7,14,24H,8-13H2,1H3,(H,23,27)(H2,22,28,29)

InChI Key

UPLBIQWUGKJQDK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14759531

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

494.59

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

-0.289

Distribution Coefficient, logD

-0.290

Water Solubility, LogSw

-2.20

Polar Surface Area

133.173

Acid Dissociation Constant (pKa)

10.18

Base Dissociation Constant (pKb)

-0.92

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

C450-0954 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 C450-0954 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C450-0954?
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What is the minimum amount of C450-0954 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C450-0954
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C450-0954
  • 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 C450-0954 available by request