C114-0048 Screening compound: N~1~-(2-methoxy-5-nitrophenyl)-2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetamide

C114-0048 Screening compound: N~1~-(2-methoxy-5-nitrophenyl)-2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetamide
C114-0048 Screening compound: N~1~-(2-methoxy-5-nitrophenyl)-2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C114-0048
N~1~-(2-methoxy-5-nitrophenyl)-2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-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

C114-0048

Molecular Formula

C16H13N3O7S (C16 H13 N3 O7 S)

Compound Name

N~1~-(2-methoxy-5-nitrophenyl)-2-(1,1,3-trioxo-1,3-dihydro-2H-1,2-benzisothiazol-2-yl)acetamide

IUPAC name

N-(2-methoxy-5-nitrophenyl)-2-(113-trioxo-23-dihydro-1lambda62-benzothiazol-2-yl)acetamide

SMILES

COc(ccc([N+]([O-])=O)c1)c1NC(CN(C(c1c2cccc1)=O)S2(=O)=O)=O

InChI

InChI=1S/C16H13N3O7S/c1-26-13-7-6-10(19(22)23)8-12(13)17-15(20)9-18-16(21)11-4-2-3-5-14(11)27(18,24)25/h2-8H,9H2,1H3,(H,17,20)

InChI Key

UNWRVWJRESXNLU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04210770

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

391.36

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.076

Distribution Coefficient, logD

1.065

Water Solubility, LogSw

-2.64

Polar Surface Area

108.647

Acid Dissociation Constant (pKa)

8.98

Base Dissociation Constant (pKb)

-1.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

C114-0048 in Drug Discovery

Included in Screening Libraries

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

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with C114-0048 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C114-0048?
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What is the minimum amount of C114-0048 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C114-0048
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C114-0048
  • 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 C114-0048 available by request