D445-0837 Screening compound: methyl 4-chloro-3-({[4-(4-methyl-1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)phenyl]sulfonyl}amino)benzoate

D445-0837 Screening compound: methyl 4-chloro-3-({[4-(4-methyl-1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)phenyl]sulfonyl}amino)benzoate
D445-0837 Screening compound: methyl 4-chloro-3-({[4-(4-methyl-1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)phenyl]sulfonyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound D445-0837
methyl 4-chloro-3-({[4-(4-methyl-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

D445-0837

Molecular Formula

C18H17ClN2O7S2 (C18 H17 ClN2 O7 S2)

Compound Name

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

IUPAC name

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

SMILES

CC(CS(N1c(cc2)ccc2S(Nc(cc(cc2)C(OC)=O)c2Cl)(=O)=O)(=O)=O)C1=O

InChI

InChI=1S/C18H17ClN2O7S2/c1-11-10-29(24,25)21(17(11)22)13-4-6-14(7-5-13)30(26,27)20-16-9-12(18(23)28-2)3-8-15(16)19/h3-9,11,20H,10H2,1-2H3/t11-/m1/s1

InChI Key

JIPYNNDKXDYISW-LLVKDONJSA-N

MDL Number (MFCD)

MFCD10480581

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.93

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

2.255

Distribution Coefficient, logD

1.855

Water Solubility, LogSw

-3.36

Polar Surface Area

106.503

Acid Dissociation Constant (pKa)

7.22

Base Dissociation Constant (pKb)

-13.62

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.20

References: we are preparing a list of scientific research reports with D445-0837 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D445-0837?
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What is the minimum amount of D445-0837 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D445-0837
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D445-0837
  • 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 D445-0837 available by request