4877-0013 Screening compound: N-[5-(1-benzylpiperidin-4-yl)-1,3,5-triazinan-2-ylidene]-4-methylbenzene-1-sulfonamide

4877-0013 Screening compound: N-[5-(1-benzylpiperidin-4-yl)-1,3,5-triazinan-2-ylidene]-4-methylbenzene-1-sulfonamide
4877-0013 Screening compound: N-[5-(1-benzylpiperidin-4-yl)-1,3,5-triazinan-2-ylidene]-4-methylbenzene-1-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4877-0013
N-[5-(1-benzylpiperidin-4-yl)-1,3,5-triazinan-2-ylidene]-4-methylbenzene-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

4877-0013

Molecular Formula

C22H29N5O2S (C22 H29 N5 O2 S)

Compound Name

N-[5-(1-benzylpiperidin-4-yl)-1,3,5-triazinan-2-ylidene]-4-methylbenzene-1-sulfonamide

IUPAC name

N-[5-(1-benzylpiperidin-4-yl)-135-triazinan-2-ylidene]-4-methylbenzene-1-sulfonamide

SMILES

Cc(cc1)ccc1S(N=C(NC1)NCN1C1CCN(Cc2ccccc2)CC1)(=O)=O

InChI

InChI=1S/C22H29N5O2S/c1-18-7-9-21(10-8-18)30(28,29)25-22-23-16-27(17-24-22)20-11-13-26(14-12-20)15-19-5-3-2-4-6-19/h2-10,20H,11-17H2,1H3,(H2,23,24,25)

InChI Key

VIDKBODSYYBQMG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01572590

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.57

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.931

Distribution Coefficient, logD

2.393

Water Solubility, LogSw

-3.35

Polar Surface Area

66.820

Acid Dissociation Constant (pKa)

15.38

Base Dissociation Constant (pKb)

7.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.90

4877-0013 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 4877-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4877-0013?
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What is the minimum amount of 4877-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4877-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4877-0013
  • 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 4877-0013 available by request