8013-8680 Screening compound: N-(4-{[4-(3-{[1-(adamantan-1-yl)ethyl]amino}-4-nitrophenyl)piperazin-1-yl]sulfonyl}phenyl)acetamide

8013-8680 Screening compound: N-(4-{[4-(3-{[1-(adamantan-1-yl)ethyl]amino}-4-nitrophenyl)piperazin-1-yl]sulfonyl}phenyl)acetamide
8013-8680 Screening compound: N-(4-{[4-(3-{[1-(adamantan-1-yl)ethyl]amino}-4-nitrophenyl)piperazin-1-yl]sulfonyl}phenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-8680
N-(4-{[4-(3-{[1-(adamantan-1-yl)ethyl]amino}-4-nitrophenyl)piperazin-1-yl]sulfonyl}phenyl)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

8013-8680

Molecular Formula

C30H39N5O5S (C30 H39 N5 O5 S)

Compound Name

N-(4-{[4-(3-{[1-(adamantan-1-yl)ethyl]amino}-4-nitrophenyl)piperazin-1-yl]sulfonyl}phenyl)acetamide

IUPAC name

N-(4-{[4-(3-{[1-(adamantan-1-yl)ethyl]amino}-4-nitrophenyl)piperazin-1-yl]sulfonyl}phenyl)acetamide

SMILES

CC(C1(CC(C2)C3)CC3CC2C1)Nc(cc(cc1)N(CC2)CCN2S(c(cc2)ccc2NC(C)=O)(=O)=O)c1[N+]([O-])=O

InChI

InChI=1S/C30H39N5O5S/c1-20(30-17-22-13-23(18-30)15-24(14-22)19-30)31-28-16-26(5-8-29(28)35(37)38)33-9-11-34(12-10-33)41(39,40)27-6-3-25(4-7-27)32-21(2)36/h3-8,16,20,22-24,31H,9-15,17-19H2,1-2H3,(H,32,36)/t20-,22?,23?,24?,30?/m0/s1

InChI Key

ORKIHRWQYUITAZ-JXBUFBJBSA-N

MDL Number (MFCD)

MFCD03032123

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

581.74

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

5.090

Distribution Coefficient, logD

5.089

Water Solubility, LogSw

-5.08

Polar Surface Area

100.285

Acid Dissociation Constant (pKa)

10.53

Base Dissociation Constant (pKb)

1.99

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

56.70

8013-8680 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CORONAVIRUS Library (20774 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 8013-8680 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-8680?
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What is the minimum amount of 8013-8680 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-8680
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-8680
  • 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 8013-8680 available by request