D445-0297 Screening compound: N~1~-cyclohexyl-2,6-dimethyl-4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)-1-benzenesulfonamide

D445-0297 Screening compound: N~1~-cyclohexyl-2,6-dimethyl-4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)-1-benzenesulfonamide
D445-0297 Screening compound: N~1~-cyclohexyl-2,6-dimethyl-4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)-1-benzenesulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D445-0297
N~1~-cyclohexyl-2,6-dimethyl-4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)-1-benzenesulfonamide

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

D445-0297

Molecular Formula

C17H24N2O5S2 (C17 H24 N2 O5 S2)

Compound Name

N~1~-cyclohexyl-2,6-dimethyl-4-(1,1,3-trioxotetrahydro-2H-1lambda~6~-isothiazol-2-yl)-1-benzenesulfonamide

IUPAC name

N-cyclohexyl-26-dimethyl-4-(113-trioxo-1lambda62-thiazolidin-2-yl)benzene-1-sulfonamide

SMILES

Cc1cc(N(C(CC2)=O)S2(=O)=O)cc(C)c1S(NC1CCCCC1)(=O)=O

InChI

InChI=1S/C17H24N2O5S2/c1-12-10-15(19-16(20)8-9-25(19,21)22)11-13(2)17(12)26(23,24)18-14-6-4-3-5-7-14/h10-11,14,18H,3-9H2,1-2H3

InChI Key

NCDVHZHGMQMFHR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD10480415

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

400.52

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.379

Distribution Coefficient, logD

2.379

Water Solubility, LogSw

-2.59

Polar Surface Area

87.352

Acid Dissociation Constant (pKa)

10.62

Base Dissociation Constant (pKb)

-4.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

58.80

D445-0297 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D445-0297 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D445-0297?
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What is the minimum amount of D445-0297 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D445-0297
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D445-0297
  • 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 D445-0297 available by request