C036-1000 Screening compound: 1-[(5-bromothiophen-2-yl)sulfonyl]-4-[(4-nitrophenyl)methyl]-1,4-diazepane

C036-1000 Screening compound: 1-[(5-bromothiophen-2-yl)sulfonyl]-4-[(4-nitrophenyl)methyl]-1,4-diazepane
C036-1000 Screening compound: 1-[(5-bromothiophen-2-yl)sulfonyl]-4-[(4-nitrophenyl)methyl]-1,4-diazepane alternative view

Chemical Structure Depiction of ChemDiv screening compound C036-1000
1-[(5-bromothiophen-2-yl)sulfonyl]-4-[(4-nitrophenyl)methyl]-1,4-diazepane

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

C036-1000

Molecular Formula

C16H18BrN3O4S2 (C16 H18 BrN3 O4 S2)

Compound Name

1-[(5-bromothiophen-2-yl)sulfonyl]-4-[(4-nitrophenyl)methyl]-1,4-diazepane

IUPAC name

1-[(5-bromothiophen-2-yl)sulfonyl]-4-[(4-nitrophenyl)methyl]-14-diazepane

SMILES

[O-][N+](c1ccc(CN(CCC2)CCN2S(c(s2)ccc2Br)(=O)=O)cc1)=O

InChI

InChI=1S/C16H18BrN3O4S2/c17-15-6-7-16(25-15)26(23,24)19-9-1-8-18(10-11-19)12-13-2-4-14(5-3-13)20(21)22/h2-7H,1,8-12H2

InChI Key

ZBPVJZBYLAMFML-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05028801

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

460.37

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.375

Distribution Coefficient, logD

3.366

Water Solubility, LogSw

-3.62

Polar Surface Area

70.221

Acid Dissociation Constant (pKa)

27.10

Base Dissociation Constant (pKb)

5.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.50

C036-1000 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with C036-1000 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C036-1000?
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What is the minimum amount of C036-1000 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C036-1000
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C036-1000
  • 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 C036-1000 available by request