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4-(2,4,6-Trimethyl-benzenesulfonyl)-phenylamine

ID: ALA78419

Cas Number: 33597-78-3

PubChem CID: 23275167

Max Phase: Preclinical

Molecular Formula: C15H17NO2S

Molecular Weight: 275.37

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(S(=O)(=O)c2ccc(N)cc2)c(C)c1

Standard InChI:  InChI=1S/C15H17NO2S/c1-10-8-11(2)15(12(3)9-10)19(17,18)14-6-4-13(16)5-7-14/h4-9H,16H2,1-3H3

Standard InChI Key:  CSKHUPCUDIULCD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.5250   -1.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -0.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3167   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292   -1.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167   -2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167   -0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167   -1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  2  1  0
  5  1  1  0
  6  1  2  0
  7  1  2  0
  8  4  2  0
  9  3  1  0
 10  8  1  0
 11  5  1  0
 12  5  2  0
 13 16  2  0
 14 13  1  0
 15 11  2  0
 16 12  1  0
 17  3  1  0
 18  4  1  0
 19 10  1  0
 13 15  1  0
 10  9  2  0
M  END

Alternative Forms

Associated Targets(non-human)

folP Dihydropteroate synthase (129 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

Biocomponents

Calculated Properties

Molecular Weight: 275.37Molecular Weight (Monoisotopic): 275.0980AlogP: 3.03#Rotatable Bonds: 2
Polar Surface Area: 60.16Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 2.16CX LogP: 3.64CX LogD: 3.64
Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.86Np Likeness Score: -1.07

References

1. De Benedetti PG, Iarossi D, Folli U, Frassineti C, Menziani MC, Cennamo C..  (1989)  Quantitative structure-activity relationships in dihydropteroate synthase inhibition by multisubstituted sulfones. Design and synthesis of some new derivatives with improved potency.,  32  (10): [PMID:2677378] [10.1021/jm00130a028]
2. De Benedetti PG, Iarossi D, Menziani C, Caiolfa V, Frassineti C, Cennamo C..  (1987)  Quantitative structure-activity analysis in dihydropteroate synthase inhibition by sulfones. Comparison with sulfanilamides.,  30  (3): [PMID:3546688] [10.1021/jm00386a004]

Source