N-(1-(4-chlorophenyl)ethyl)-3,3-dimethyl-2-(methylsulfonyl)butanamide

ID: ALA2286939

PubChem CID: 76316431

Max Phase: Preclinical

Molecular Formula: C15H22ClNO3S

Molecular Weight: 331.87

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(NC(=O)C(C(C)(C)C)S(C)(=O)=O)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C15H22ClNO3S/c1-10(11-6-8-12(16)9-7-11)17-14(18)13(15(2,3)4)21(5,19)20/h6-10,13H,1-5H3,(H,17,18)

Standard InChI Key:  TYUDJCWFLOTDRS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.5376  -12.7652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9447  -13.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627  -12.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4019  -11.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3944  -12.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991  -13.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8119  -12.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8155  -11.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1101  -11.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239  -13.2086    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6905  -11.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6966  -10.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9728  -11.9509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614  -11.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438  -11.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676  -10.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324  -11.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148  -11.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387  -10.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126  -11.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200  -13.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  1  3  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
  4 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 15  1  1  0
  1 21  1  0
M  END

Associated Targets(non-human)

Pyricularia grisea (1253 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 331.87Molecular Weight (Monoisotopic): 331.1009AlogP: 2.98#Rotatable Bonds: 4
Polar Surface Area: 63.24Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 9.80CX Basic pKa: CX LogP: 2.63CX LogD: 2.63
Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.92Np Likeness Score: -1.08

References

1. MANABE A, MAEDA K, ENOMOTO M, TAKANO H, KATOH T, YAMADA Y, OGURI Y.  (2002)  Synthesis and Fungicidal Activity of -Cyanoacetamide Derivatives: Discovery of a New Rice Blast Fungicide, Diclocymet (S-2900),  27  (3): [10.1584/jpestics.27.257]

Source