3448-5995 Screening compound: 4-(5-{[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl}-1H-1,2,3,4-tetrazol-1-yl)benzamide

3448-5995 Screening compound: 4-(5-{[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl}-1H-1,2,3,4-tetrazol-1-yl)benzamide
3448-5995 Screening compound: 4-(5-{[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl}-1H-1,2,3,4-tetrazol-1-yl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3448-5995
4-(5-{[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl}-1H-1,2,3,4-tetrazol-1-yl)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

3448-5995

Molecular Formula

C16H12N6O4S (C16 H12 N6 O4 S)

Compound Name

4-(5-{[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl}-1H-1,2,3,4-tetrazol-1-yl)benzamide

IUPAC name

4-(5-{[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl}-1H-1234-tetrazol-1-yl)benzamide

SMILES

NC(c(cc1)ccc1-n1nnnc1SCC(c(cc1)ccc1[N+]([O-])=O)=O)=O

InChI

InChI=1S/C16H12N6O4S/c17-15(24)11-3-5-12(6-4-11)21-16(18-19-20-21)27-9-14(23)10-1-7-13(8-2-10)22(25)26/h1-8H,9H2,(H2,17,24)

InChI Key

WJURVOBFSQJYLX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02039687

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

384.38

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.594

Distribution Coefficient, logD

1.594

Water Solubility, LogSw

-2.25

Polar Surface Area

120.576

Acid Dissociation Constant (pKa)

13.85

Base Dissociation Constant (pKb)

-1.65

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

6.30

3448-5995 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 3448-5995 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3448-5995?
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What is the minimum amount of 3448-5995 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3448-5995
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3448-5995
  • 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 3448-5995 available by request