C036-0471 Screening compound: 2-{4-[(5-bromothiophen-2-yl)sulfonyl]-1,4-diazepan-1-yl}-N-(3,5-dimethylphenyl)acetamide

C036-0471 Screening compound: 2-{4-[(5-bromothiophen-2-yl)sulfonyl]-1,4-diazepan-1-yl}-N-(3,5-dimethylphenyl)acetamide
C036-0471 Screening compound: 2-{4-[(5-bromothiophen-2-yl)sulfonyl]-1,4-diazepan-1-yl}-N-(3,5-dimethylphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C036-0471
2-{4-[(5-bromothiophen-2-yl)sulfonyl]-1,4-diazepan-1-yl}-N-(3,5-dimethylphenyl)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

C036-0471

Molecular Formula

C19H24BrN3O3S2 (C19 H24 BrN3 O3 S2)

Compound Name

2-{4-[(5-bromothiophen-2-yl)sulfonyl]-1,4-diazepan-1-yl}-N-(3,5-dimethylphenyl)acetamide

IUPAC name

2-{4-[(5-bromothiophen-2-yl)sulfonyl]-14-diazepan-1-yl}-N-(35-dimethylphenyl)acetamide

SMILES

Cc1cc(NC(CN(CCC2)CCN2S(c(s2)ccc2Br)(=O)=O)=O)cc(C)c1

InChI

InChI=1S/C19H24BrN3O3S2/c1-14-10-15(2)12-16(11-14)21-18(24)13-22-6-3-7-23(9-8-22)28(25,26)19-5-4-17(20)27-19/h4-5,10-12H,3,6-9,13H2,1-2H3,(H,21,24)

InChI Key

JRXIVRXVBSBXAV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14713774

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

486.45

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.204

Distribution Coefficient, logD

4.204

Water Solubility, LogSw

-4.11

Polar Surface Area

59.989

Acid Dissociation Constant (pKa)

12.94

Base Dissociation Constant (pKb)

3.30

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.10

C036-0471 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C036-0471 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C036-0471?
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What is the minimum amount of C036-0471 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C036-0471
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C036-0471
  • 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 C036-0471 available by request