3940-0049 Screening compound: 4-chloro-N-{2-[(4-methoxyphenyl)amino]-1,2-dihydroacenaphthylen-1-yl}benzene-1-sulfonamide

3940-0049 Screening compound: 4-chloro-N-{2-[(4-methoxyphenyl)amino]-1,2-dihydroacenaphthylen-1-yl}benzene-1-sulfonamide
3940-0049 Screening compound: 4-chloro-N-{2-[(4-methoxyphenyl)amino]-1,2-dihydroacenaphthylen-1-yl}benzene-1-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3940-0049
4-chloro-N-{2-[(4-methoxyphenyl)amino]-1,2-dihydroacenaphthylen-1-yl}benzene-1-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

3940-0049

Molecular Formula

C25H21ClN2O3S (C25 H21 ClN2 O3 S)

Compound Name

4-chloro-N-{2-[(4-methoxyphenyl)amino]-1,2-dihydroacenaphthylen-1-yl}benzene-1-sulfonamide

IUPAC name

4-chloro-N-{2-[(4-methoxyphenyl)amino]-12-dihydroacenaphthylen-1-yl}benzene-1-sulfonamide

SMILES

COc(cc1)ccc1NC(C(c1ccc2)NS(c(cc3)ccc3Cl)(=O)=O)c3c1c2ccc3

InChI

InChI=1S/C25H21ClN2O3S/c1-31-19-12-10-18(11-13-19)27-24-21-6-2-4-16-5-3-7-22(23(16)21)25(24)28-32(29,30)20-14-8-17(26)9-15-20/h2-15,24-25,27-28H,1H3

InChI Key

TXRVOYKVTNQEMX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02583018

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

464.97

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.351

Distribution Coefficient, logD

6.347

Water Solubility, LogSw

-6.76

Polar Surface Area

60.630

Acid Dissociation Constant (pKa)

9.40

Base Dissociation Constant (pKb)

3.24

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

12.00

3940-0049 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 3940-0049 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3940-0049?
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What is the minimum amount of 3940-0049 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3940-0049
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3940-0049
  • 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 3940-0049 available by request