C444-2112 Screening compound: methyl 2-(1-propanoyl-1,2,3,4-tetrahydroquinoline-6-sulfonamido)benzoate

C444-2112 Screening compound: methyl 2-(1-propanoyl-1,2,3,4-tetrahydroquinoline-6-sulfonamido)benzoate
C444-2112 Screening compound: methyl 2-(1-propanoyl-1,2,3,4-tetrahydroquinoline-6-sulfonamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C444-2112
methyl 2-(1-propanoyl-1,2,3,4-tetrahydroquinoline-6-sulfonamido)benzoate

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

C444-2112

Molecular Formula

C20H22N2O5S (C20 H22 N2 O5 S)

Compound Name

methyl 2-(1-propanoyl-1,2,3,4-tetrahydroquinoline-6-sulfonamido)benzoate

IUPAC name

methyl 2-(1-propanoyl-1234-tetrahydroquinoline-6-sulfonamido)benzoate

SMILES

CCC(N(CCC1)c(cc2)c1cc2S(Nc(cccc1)c1C(OC)=O)(=O)=O)=O

InChI

InChI=1S/C20H22N2O5S/c1-3-19(23)22-12-6-7-14-13-15(10-11-18(14)22)28(25,26)21-17-9-5-4-8-16(17)20(24)27-2/h4-5,8-11,13,21H,3,6-7,12H2,1-2H3

InChI Key

FIGNCYBEZVBROH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14758301

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.47

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.973

Distribution Coefficient, logD

1.335

Water Solubility, LogSw

-3.61

Polar Surface Area

76.421

Acid Dissociation Constant (pKa)

5.77

Base Dissociation Constant (pKb)

-1.53

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

C444-2112 in Drug Discovery

Included in Screening Libraries

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

Serine Proteases Inhibitors Library (32732 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with C444-2112 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C444-2112?
Check Price and Availability of C444-2112, 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 C444-2112 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C444-2112
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C444-2112
  • 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 C444-2112 available by request