SB21-1269 Screening compound: 1-({(2S,4S)-1-[(3,4-difluorophenyl)sulfonyl]-4-fluorotetrahydro-1H-pyrrol-2-yl}methyl)-1H-1,2,3-triazole-4-carboxamide

SB21-1269 Screening compound: 1-({(2S,4S)-1-[(3,4-difluorophenyl)sulfonyl]-4-fluorotetrahydro-1H-pyrrol-2-yl}methyl)-1H-1,2,3-triazole-4-carboxamide
SB21-1269 Screening compound: 1-({(2S,4S)-1-[(3,4-difluorophenyl)sulfonyl]-4-fluorotetrahydro-1H-pyrrol-2-yl}methyl)-1H-1,2,3-triazole-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound SB21-1269
1-({(2S,4S)-1-[(3,4-difluorophenyl)sulfonyl]-4-fluorotetrahydro-1H-pyrrol-2-yl}methyl)-1H-1,2,3-triazole-4-carboxamide

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

SB21-1269

Molecular Formula

C14H14F3N5O3S (C14 H14 F3 N5 O3 S)

Compound Name

1-({(2S,4S)-1-[(3,4-difluorophenyl)sulfonyl]-4-fluorotetrahydro-1H-pyrrol-2-yl}methyl)-1H-1,2,3-triazole-4-carboxamide

IUPAC name

1-{[(2S4S)-1-(34-difluorobenzenesulfonyl)-4-fluoropyrrolidin-2-yl]methyl}-1H-123-triazole-4-carboxamide

SMILES

NC(c1cn(C[C@H](C[C@@H](C2)F)N2S(c(cc2)cc(F)c2F)(=O)=O)nn1)=O

InChI

InChI=1S/C14H14F3N5O3S/c15-8-3-9(6-21-7-13(14(18)23)19-20-21)22(5-8)26(24,25)10-1-2-11(16)12(17)4-10/h1-2,4,7-9H,3,5-6H2,(H2,18,23)/t8-,9+/m1/s1

InChI Key

WIDNYFWYPOUJOV-BDAKNGLRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

389.36

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.783

Distribution Coefficient, logD

0.783

Water Solubility, LogSw

-2.29

Polar Surface Area

93.244

Acid Dissociation Constant (pKa)

14.19

Base Dissociation Constant (pKb)

-1.57

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

35.71

SB21-1269 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with SB21-1269 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB21-1269?
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What is the minimum amount of SB21-1269 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB21-1269
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB21-1269
  • 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 SB21-1269 available by request