F848-0018 Screening compound: N~1~-benzyl-N~1~-methyl-4-[5-(1-pyrrolidinylsulfonyl)-1H-1,2,3-benzotriazol-1-yl]butanamide

F848-0018 Screening compound: N~1~-benzyl-N~1~-methyl-4-[5-(1-pyrrolidinylsulfonyl)-1H-1,2,3-benzotriazol-1-yl]butanamide
F848-0018 Screening compound: N~1~-benzyl-N~1~-methyl-4-[5-(1-pyrrolidinylsulfonyl)-1H-1,2,3-benzotriazol-1-yl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound F848-0018
N~1~-benzyl-N~1~-methyl-4-[5-(1-pyrrolidinylsulfonyl)-1H-1,2,3-benzotriazol-1-yl]butanamide

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

F848-0018

Molecular Formula

C22H27N5O3S (C22 H27 N5 O3 S)

Compound Name

N~1~-benzyl-N~1~-methyl-4-[5-(1-pyrrolidinylsulfonyl)-1H-1,2,3-benzotriazol-1-yl]butanamide

IUPAC name

N-benzyl-N-methyl-4-[5-(pyrrolidine-1-sulfonyl)-1H-123-benzotriazol-1-yl]butanamide

SMILES

CN(Cc1ccccc1)C(CCCn1nnc2c1ccc(S(N1CCCC1)(=O)=O)c2)=O

InChI

InChI=1S/C22H27N5O3S/c1-25(17-18-8-3-2-4-9-18)22(28)10-7-15-27-21-12-11-19(16-20(21)23-24-27)31(29,30)26-13-5-6-14-26/h2-4,8-9,11-12,16H,5-7,10,13-15,17H2,1H3

InChI Key

MNTAQUNVIRQQAC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27199428

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.55

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.350

Distribution Coefficient, logD

2.350

Water Solubility, LogSw

-2.83

Polar Surface Area

73.614

Acid Dissociation Constant (pKa)

22.11

Base Dissociation Constant (pKb)

1.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.91

F848-0018 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 F848-0018 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F848-0018?
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What is the minimum amount of F848-0018 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F848-0018
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F848-0018
  • 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 F848-0018 available by request