C036-0035 Screening compound: 2-[4-(4-bromobenzenesulfonyl)-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide

C036-0035 Screening compound: 2-[4-(4-bromobenzenesulfonyl)-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
C036-0035 Screening compound: 2-[4-(4-bromobenzenesulfonyl)-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C036-0035
2-[4-(4-bromobenzenesulfonyl)-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide

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

C036-0035

Molecular Formula

C21H26BrN3O5S (C21 H26 BrN3 O5 S)

Compound Name

2-[4-(4-bromobenzenesulfonyl)-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide

IUPAC name

2-[4-(4-bromobenzenesulfonyl)-14-diazepan-1-yl]-N-(24-dimethoxyphenyl)acetamide

SMILES

COc(cc1)cc(OC)c1NC(CN(CCC1)CCN1S(c(cc1)ccc1Br)(=O)=O)=O

InChI

InChI=1S/C21H26BrN3O5S/c1-29-17-6-9-19(20(14-17)30-2)23-21(26)15-24-10-3-11-25(13-12-24)31(27,28)18-7-4-16(22)5-8-18/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,26)

InChI Key

BEQKINZCCOFXRZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14713722

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

512.42

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.562

Distribution Coefficient, logD

3.561

Water Solubility, LogSw

-3.80

Polar Surface Area

73.447

Acid Dissociation Constant (pKa)

10.81

Base Dissociation Constant (pKb)

3.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

C036-0035 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with C036-0035 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C036-0035?
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What is the minimum amount of C036-0035 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C036-0035
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C036-0035
  • 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 C036-0035 available by request