0448-0093 Screening compound: 1,3-diethyl-2-methyl-5-sulfamoyl-1H-1,3-benzodiazol-3-ium

0448-0093 Screening compound: 1,3-diethyl-2-methyl-5-sulfamoyl-1H-1,3-benzodiazol-3-ium
0448-0093 Screening compound: 1,3-diethyl-2-methyl-5-sulfamoyl-1H-1,3-benzodiazol-3-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 0448-0093
1,3-diethyl-2-methyl-5-sulfamoyl-1H-1,3-benzodiazol-3-ium

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

0448-0093

Molecular Formula

C12H18N3O2S (C12 H18 N3 O2 S)

Compound Name

1,3-diethyl-2-methyl-5-sulfamoyl-1H-1,3-benzodiazol-3-ium

IUPAC name

13-diethyl-2-methyl-5-sulfamoyl-1H-13-benzodiazol-3-ium

SMILES

CCn1c(ccc(S(N)(=O)=O)c2)c2[n+](CC)c1C

InChI

InChI=1S/C12H18N3O2S/c1-4-14-9(3)15(5-2)12-8-10(18(13,16)17)6-7-11(12)14/h6-8H,4-5H2,1-3H3,(H2,13,16,17)/q+1

InChI Key

MGDASVPXXFSLJF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00623796

Chemical and Physical Properties

Saltdata

ClO4-

Molecular Weight

268.36

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.518

Distribution Coefficient, logD

1.517

Water Solubility, LogSw

-2.29

Polar Surface Area

54.167

Acid Dissociation Constant (pKa)

10.34

Base Dissociation Constant (pKb)

-1.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.70

0448-0093 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 0448-0093 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0448-0093?
Check Price and Availability of 0448-0093, 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 0448-0093 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0448-0093
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0448-0093
  • 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 0448-0093 available by request