V004-1048 Screening compound: 2-chloro-N~1~-(3-isobutyl-1,1-dioxo-4-propyl-1,4-dihydro-1lambda~6~,2,4-benzothiadiazin-7-yl)benzamide

V004-1048 Screening compound: 2-chloro-N~1~-(3-isobutyl-1,1-dioxo-4-propyl-1,4-dihydro-1lambda~6~,2,4-benzothiadiazin-7-yl)benzamide
V004-1048 Screening compound: 2-chloro-N~1~-(3-isobutyl-1,1-dioxo-4-propyl-1,4-dihydro-1lambda~6~,2,4-benzothiadiazin-7-yl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V004-1048
2-chloro-N~1~-(3-isobutyl-1,1-dioxo-4-propyl-1,4-dihydro-1lambda~6~,2,4-benzothiadiazin-7-yl)benzamide

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

V004-1048

Molecular Formula

C21H24ClN3O3S (C21 H24 ClN3 O3 S)

Compound Name

2-chloro-N~1~-(3-isobutyl-1,1-dioxo-4-propyl-1,4-dihydro-1lambda~6~,2,4-benzothiadiazin-7-yl)benzamide

IUPAC name

2-chloro-N-[3-(2-methylpropyl)-11-dioxo-4-propyl-4H-1lambda624-benzothiadiazin-7-yl]benzamide

SMILES

CCCN(C(CC(C)C)=N1)c(ccc(NC(c(cccc2)c2Cl)=O)c2)c2S1(=O)=O

InChI

InChI=1S/C21H24ClN3O3S/c1-4-11-25-18-10-9-15(23-21(26)16-7-5-6-8-17(16)22)13-19(18)29(27,28)24-20(25)12-14(2)3/h5-10,13-14H,4,11-12H2,1-3H3,(H,23,26)

InChI Key

IFFIQXLLWKBJDG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD20499704

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.96

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.804

Distribution Coefficient, logD

4.751

Water Solubility, LogSw

-4.73

Polar Surface Area

66.761

Acid Dissociation Constant (pKa)

8.29

Base Dissociation Constant (pKb)

2.89

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

V004-1048 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 V004-1048 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V004-1048?
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What is the minimum amount of V004-1048 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V004-1048
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V004-1048
  • 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 V004-1048 available by request