3330-2982 Screening compound: N-{[4-(4-fluorophenyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-4-(piperidine-1-sulfonyl)benzamide

3330-2982 Screening compound: N-{[4-(4-fluorophenyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-4-(piperidine-1-sulfonyl)benzamide
3330-2982 Screening compound: N-{[4-(4-fluorophenyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-4-(piperidine-1-sulfonyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3330-2982
N-{[4-(4-fluorophenyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-4-(piperidine-1-sulfonyl)benzamide

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

3330-2982

Molecular Formula

C21H22FN5O3S2 (C21 H22 FN5 O3 S2)

Compound Name

N-{[4-(4-fluorophenyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-4-(piperidine-1-sulfonyl)benzamide

IUPAC name

N-{[4-(4-fluorophenyl)-5-sulfanylidene-45-dihydro-1H-124-triazol-3-yl]methyl}-4-(piperidine-1-sulfonyl)benzamide

SMILES

O=C(c(cc1)ccc1S(N1CCCCC1)(=O)=O)NCC(N1c(cc2)ccc2F)=NNC1=S

InChI

InChI=1S/C21H22FN5O3S2/c22-16-6-8-17(9-7-16)27-19(24-25-21(27)31)14-23-20(28)15-4-10-18(11-5-15)32(29,30)26-12-2-1-3-13-26/h4-11H,1-3,12-14H2,(H,23,28)(H,25,31)

InChI Key

HWQDDSHMLONOOQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04410020

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

475.57

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.741

Distribution Coefficient, logD

1.891

Water Solubility, LogSw

-3.38

Polar Surface Area

83.225

Acid Dissociation Constant (pKa)

6.62

Base Dissociation Constant (pKb)

4.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

3330-2982 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 3330-2982 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3330-2982?
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What is the minimum amount of 3330-2982 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3330-2982
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3330-2982
  • 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 3330-2982 available by request