D445-0125 Screening compound: methyl 3-({[4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)phenyl]sulfonyl}amino)benzoate

D445-0125 Screening compound: methyl 3-({[4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)phenyl]sulfonyl}amino)benzoate
D445-0125 Screening compound: methyl 3-({[4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)phenyl]sulfonyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound D445-0125
methyl 3-({[4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)phenyl]sulfonyl}amino)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

D445-0125

Molecular Formula

C17H16N2O7S2 (C17 H16 N2 O7 S2)

Compound Name

methyl 3-({[4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)phenyl]sulfonyl}amino)benzoate

IUPAC name

methyl 3-[4-(113-trioxo-1lambda62-thiazolidin-2-yl)benzenesulfonamido]benzoate

SMILES

COC(c1cccc(NS(c(cc2)ccc2N(C(CC2)=O)S2(=O)=O)(=O)=O)c1)=O

InChI

InChI=1S/C17H16N2O7S2/c1-26-17(21)12-3-2-4-13(11-12)18-28(24,25)15-7-5-14(6-8-15)19-16(20)9-10-27(19,22)23/h2-8,11,18H,9-10H2,1H3

InChI Key

BWTFWTUZDVNUJN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD10042437

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.46

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.480

Distribution Coefficient, logD

1.472

Water Solubility, LogSw

-2.58

Polar Surface Area

107.479

Acid Dissociation Constant (pKa)

9.11

Base Dissociation Constant (pKb)

-12.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

References: we are preparing a list of scientific research reports with D445-0125 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D445-0125?
Check Price and Availability of D445-0125, 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 D445-0125 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D445-0125
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D445-0125
  • 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 D445-0125 available by request