K400-08900 Screening compound: 4-(dimethylsulfamoyl)-N-{[5-({[(2-fluorophenyl)carbamoyl]methyl}sulfanyl)-4-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

K400-08900 Screening compound: 4-(dimethylsulfamoyl)-N-{[5-({[(2-fluorophenyl)carbamoyl]methyl}sulfanyl)-4-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
K400-08900 Screening compound: 4-(dimethylsulfamoyl)-N-{[5-({[(2-fluorophenyl)carbamoyl]methyl}sulfanyl)-4-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K400-08900
4-(dimethylsulfamoyl)-N-{[5-({[(2-fluorophenyl)carbamoyl]methyl}sulfanyl)-4-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}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

K400-08900

Molecular Formula

C27H27FN6O5S2 (C27 H27 FN6 O5 S2)

Compound Name

4-(dimethylsulfamoyl)-N-{[5-({[(2-fluorophenyl)carbamoyl]methyl}sulfanyl)-4-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

IUPAC name

4-(dimethylsulfamoyl)-N-{[5-({[(2-fluorophenyl)carbamoyl]methyl}sulfanyl)-4-(2-methoxyphenyl)-4H-124-triazol-3-yl]methyl}benzamide

SMILES

CN(C)S(c(cc1)ccc1C(NCc(n1-c(cccc2)c2OC)nnc1SCC(Nc(cccc1)c1F)=O)=O)(=O)=O

InChI

InChI=1S/C27H27FN6O5S2/c1-33(2)41(37,38)19-14-12-18(13-15-19)26(36)29-16-24-31-32-27(34(24)22-10-6-7-11-23(22)39-3)40-17-25(35)30-21-9-5-4-8-20(21)28/h4-15H,16-17H2,1-3H3,(H,29,36)(H,30,35)

InChI Key

FTHQOSCBNBPMNO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01933757

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

598.68

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

2.489

Distribution Coefficient, logD

2.488

Water Solubility, LogSw

-2.90

Polar Surface Area

113.818

Acid Dissociation Constant (pKa)

11.00

Base Dissociation Constant (pKb)

3.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.50

K400-08900 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 K400-08900 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K400-08900?
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What is the minimum amount of K400-08900 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K400-08900
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K400-08900
  • 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 K400-08900 available by request