F514-0100 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(pyrrolidine-1-sulfonyl)-1H-1,2,3-benzotriazol-1-yl]propanamide

F514-0100 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(pyrrolidine-1-sulfonyl)-1H-1,2,3-benzotriazol-1-yl]propanamide
F514-0100 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(pyrrolidine-1-sulfonyl)-1H-1,2,3-benzotriazol-1-yl]propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound F514-0100
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(pyrrolidine-1-sulfonyl)-1H-1,2,3-benzotriazol-1-yl]propanamide

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

F514-0100

Molecular Formula

C21H23N5O5S (C21 H23 N5 O5 S)

Compound Name

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-(pyrrolidine-1-sulfonyl)-1H-1,2,3-benzotriazol-1-yl]propanamide

IUPAC name

N-(23-dihydro-14-benzodioxin-6-yl)-3-[5-(pyrrolidine-1-sulfonyl)-1H-123-benzotriazol-1-yl]propanamide

SMILES

O=C(CCn1nnc2c1ccc(S(N1CCCC1)(=O)=O)c2)Nc(cc1)cc2c1OCCO2

InChI

InChI=1S/C21H23N5O5S/c27-21(22-15-3-6-19-20(13-15)31-12-11-30-19)7-10-26-18-5-4-16(14-17(18)23-24-26)32(28,29)25-8-1-2-9-25/h3-6,13-14H,1-2,7-12H2,(H,22,27)

InChI Key

VQJIICUVSNLPFI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27171396

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.51

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.084

Distribution Coefficient, logD

1.084

Water Solubility, LogSw

-2.43

Polar Surface Area

96.692

Acid Dissociation Constant (pKa)

11.01

Base Dissociation Constant (pKb)

2.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

F514-0100 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 F514-0100 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F514-0100?
Check Price and Availability of F514-0100, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of F514-0100 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F514-0100
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F514-0100
  • 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 F514-0100 available by request