4013-0457 Screening compound: N-[3-(1H-1,3-benzodiazol-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzene-1-sulfonamide

4013-0457 Screening compound: N-[3-(1H-1,3-benzodiazol-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzene-1-sulfonamide
4013-0457 Screening compound: N-[3-(1H-1,3-benzodiazol-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzene-1-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4013-0457
N-[3-(1H-1,3-benzodiazol-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzene-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

4013-0457

Molecular Formula

C24H25N3O4S (C24 H25 N3 O4 S)

Compound Name

N-[3-(1H-1,3-benzodiazol-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzene-1-sulfonamide

IUPAC name

N-[3-(1H-13-benzodiazol-1-yl)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzene-1-sulfonamide

SMILES

Cc(cc1)ccc1S(N(CC(Cn1c(cccc2)c2nc1)O)c(cc1)ccc1OC)(=O)=O

InChI

InChI=1S/C24H25N3O4S/c1-18-7-13-22(14-8-18)32(29,30)27(19-9-11-21(31-2)12-10-19)16-20(28)15-26-17-25-23-5-3-4-6-24(23)26/h3-14,17,20,28H,15-16H2,1-2H3/t20-/m1/s1

InChI Key

AEKPRUXMCRHOKR-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD03140067

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

451.55

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.665

Distribution Coefficient, logD

3.664

Water Solubility, LogSw

-3.78

Polar Surface Area

66.412

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

4.53

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.80

4013-0457 in Drug Discovery

Included in Screening Libraries

CNS targets activity set (6557 compounds)

Cardiovascular Library (22201 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular

References: we are preparing a list of scientific research reports with 4013-0457 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4013-0457?
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What is the minimum amount of 4013-0457 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4013-0457
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4013-0457
  • 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 4013-0457 available by request