4665-4027 Screening compound: ethyl 4-(2-{[(4-nitrophenyl)methyl]sulfanyl}acetyl)piperazine-1-carboxylate

4665-4027 Screening compound: ethyl 4-(2-{[(4-nitrophenyl)methyl]sulfanyl}acetyl)piperazine-1-carboxylate
4665-4027 Screening compound: ethyl 4-(2-{[(4-nitrophenyl)methyl]sulfanyl}acetyl)piperazine-1-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4665-4027
ethyl 4-(2-{[(4-nitrophenyl)methyl]sulfanyl}acetyl)piperazine-1-carboxylate

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

4665-4027

Molecular Formula

C16H21N3O5S (C16 H21 N3 O5 S)

Compound Name

ethyl 4-(2-{[(4-nitrophenyl)methyl]sulfanyl}acetyl)piperazine-1-carboxylate

IUPAC name

ethyl 4-(2-{[(4-nitrophenyl)methyl]sulfanyl}acetyl)piperazine-1-carboxylate

SMILES

CCOC(N(CC1)CCN1C(CSCc(cc1)ccc1[N+]([O-])=O)=O)=O

InChI

InChI=1S/C16H21N3O5S/c1-2-24-16(21)18-9-7-17(8-10-18)15(20)12-25-11-13-3-5-14(6-4-13)19(22)23/h3-6H,2,7-12H2,1H3

InChI Key

HEHMWLUHNLTTCU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03704147

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

367.43

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.283

Distribution Coefficient, logD

2.283

Water Solubility, LogSw

-2.43

Polar Surface Area

72.521

Acid Dissociation Constant (pKa)

23.00

Base Dissociation Constant (pKb)

-1.29

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

4665-4027 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 4665-4027 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4665-4027?
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What is the minimum amount of 4665-4027 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4665-4027
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4665-4027
  • 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 4665-4027 available by request