D445-0127 Screening compound: methyl 4-chloro-3-({[4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)phenyl]sulfonyl}amino)benzoate

D445-0127 Screening compound: methyl 4-chloro-3-({[4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)phenyl]sulfonyl}amino)benzoate
D445-0127 Screening compound: methyl 4-chloro-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 D445-0127
methyl 4-chloro-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

D445-0127

Molecular Formula

C17H15ClN2O7S2 (C17 H15 ClN2 O7 S2)

Compound Name

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

IUPAC name

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

SMILES

COC(c(cc1)cc(NS(c(cc2)ccc2N(C(CC2)=O)S2(=O)=O)(=O)=O)c1Cl)=O

InChI

InChI=1S/C17H15ClN2O7S2/c1-27-17(22)11-2-7-14(18)15(10-11)19-29(25,26)13-5-3-12(4-6-13)20-16(21)8-9-28(20,23)24/h2-7,10,19H,8-9H2,1H3

InChI Key

JIDSWDWTRRGABD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD10480306

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.9

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

1.765

Distribution Coefficient, logD

1.366

Water Solubility, LogSw

-3.00

Polar Surface Area

106.781

Acid Dissociation Constant (pKa)

7.22

Base Dissociation Constant (pKb)

-13.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

D445-0127 in Drug Discovery

Included in Screening Libraries

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with D445-0127 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D445-0127?
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What is the minimum amount of D445-0127 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D445-0127
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D445-0127
  • 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 D445-0127 available by request