C989-0491 Screening compound: N-[(3-methoxyphenyl)methyl]-2-[2-oxo-6-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1,3-benzoxazol-3-yl]acetamide

C989-0491 Screening compound: N-[(3-methoxyphenyl)methyl]-2-[2-oxo-6-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1,3-benzoxazol-3-yl]acetamide
C989-0491 Screening compound: N-[(3-methoxyphenyl)methyl]-2-[2-oxo-6-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1,3-benzoxazol-3-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C989-0491
N-[(3-methoxyphenyl)methyl]-2-[2-oxo-6-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1,3-benzoxazol-3-yl]acetamide

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

C989-0491

Molecular Formula

C21H23N3O6S (C21 H23 N3 O6 S)

Compound Name

N-[(3-methoxyphenyl)methyl]-2-[2-oxo-6-(pyrrolidine-1-sulfonyl)-2,3-dihydro-1,3-benzoxazol-3-yl]acetamide

IUPAC name

N-[(3-methoxyphenyl)methyl]-2-[2-oxo-6-(pyrrolidine-1-sulfonyl)-23-dihydro-13-benzoxazol-3-yl]acetamide

SMILES

COc1cccc(CNC(CN(c(ccc(S(N2CCCC2)(=O)=O)c2)c2O2)C2=O)=O)c1

InChI

InChI=1S/C21H23N3O6S/c1-29-16-6-4-5-15(11-16)13-22-20(25)14-24-18-8-7-17(12-19(18)30-21(24)26)31(27,28)23-9-2-3-10-23/h4-8,11-12H,2-3,9-10,13-14H2,1H3,(H,22,25)

InChI Key

SRNDKFLQZPJMEA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14809422

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.5

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.175

Distribution Coefficient, logD

2.175

Water Solubility, LogSw

-2.83

Polar Surface Area

87.159

Acid Dissociation Constant (pKa)

13.77

Base Dissociation Constant (pKb)

0.67

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

C989-0491 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C989-0491 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C989-0491?
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What is the minimum amount of C989-0491 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C989-0491
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C989-0491
  • 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 C989-0491 available by request