C548-3780 Screening compound: N-methyl-N-{2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl}-2-oxo-1,2,3,4-tetrahydroquinoline-6-sulfonamide

C548-3780 Screening compound: N-methyl-N-{2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl}-2-oxo-1,2,3,4-tetrahydroquinoline-6-sulfonamide
C548-3780 Screening compound: N-methyl-N-{2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl}-2-oxo-1,2,3,4-tetrahydroquinoline-6-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C548-3780
N-methyl-N-{2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl}-2-oxo-1,2,3,4-tetrahydroquinoline-6-sulfonamide

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

C548-3780

Molecular Formula

C22H25N5O6S (C22 H25 N5 O6 S)

Compound Name

N-methyl-N-{2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl}-2-oxo-1,2,3,4-tetrahydroquinoline-6-sulfonamide

IUPAC name

N-methyl-N-{2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl}-2-oxo-1234-tetrahydroquinoline-6-sulfonamide

SMILES

CN(CC(N(CC1)CCN1c(cc1)ccc1[N+]([O-])=O)=O)S(c(cc1)cc(CC2)c1NC2=O)(=O)=O

InChI

InChI=1S/C22H25N5O6S/c1-24(34(32,33)19-7-8-20-16(14-19)2-9-21(28)23-20)15-22(29)26-12-10-25(11-13-26)17-3-5-18(6-4-17)27(30)31/h3-8,14H,2,9-13,15H2,1H3,(H,23,28)

InChI Key

QESBRSWICJSQKY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14769805

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.54

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

1.516

Distribution Coefficient, logD

1.515

Water Solubility, LogSw

-2.70

Polar Surface Area

110.658

Acid Dissociation Constant (pKa)

9.90

Base Dissociation Constant (pKb)

0.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

C548-3780 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 C548-3780 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C548-3780?
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What is the minimum amount of C548-3780 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C548-3780
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C548-3780
  • 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 C548-3780 available by request