1954-0023 Screening compound: N-[5-(4-chlorophenyl)-1,3,5-triazinan-2-ylidene]-4-methyl-3-nitrobenzene-1-sulfonamide

1954-0023 Screening compound: N-[5-(4-chlorophenyl)-1,3,5-triazinan-2-ylidene]-4-methyl-3-nitrobenzene-1-sulfonamide
1954-0023 Screening compound: N-[5-(4-chlorophenyl)-1,3,5-triazinan-2-ylidene]-4-methyl-3-nitrobenzene-1-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 1954-0023
N-[5-(4-chlorophenyl)-1,3,5-triazinan-2-ylidene]-4-methyl-3-nitrobenzene-1-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

1954-0023

Molecular Formula

C16H16ClN5O4S (C16 H16 ClN5 O4 S)

Compound Name

N-[5-(4-chlorophenyl)-1,3,5-triazinan-2-ylidene]-4-methyl-3-nitrobenzene-1-sulfonamide

IUPAC name

N-[5-(4-chlorophenyl)-135-triazinan-2-ylidene]-4-methyl-3-nitrobenzene-1-sulfonamide

SMILES

Cc(ccc(S(N=C(NC1)NCN1c(cc1)ccc1Cl)(=O)=O)c1)c1[N+]([O-])=O

InChI

InChI=1S/C16H16ClN5O4S/c1-11-2-7-14(8-15(11)22(23)24)27(25,26)20-16-18-9-21(10-19-16)13-5-3-12(17)4-6-13/h2-8H,9-10H2,1H3,(H2,18,19,20)

InChI Key

RCRFNFVQFIEEQR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02084218

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.85

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.614

Distribution Coefficient, logD

3.614

Water Solubility, LogSw

-3.96

Polar Surface Area

96.527

Acid Dissociation Constant (pKa)

15.44

Base Dissociation Constant (pKb)

2.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.80

1954-0023 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Frequent Hitters Library (7624 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 1954-0023 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1954-0023?
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What is the minimum amount of 1954-0023 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1954-0023
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1954-0023
  • 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 1954-0023 available by request