SID26755398

ID: ALA3392631

Cas Number: 18271-17-5

PubChem CID: 242268

Max Phase: Preclinical

Molecular Formula: C17H15NO2S

Molecular Weight: 297.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1

Standard InChI:  InChI=1S/C17H15NO2S/c1-13-9-11-15(12-10-13)21(19,20)18-17-8-4-6-14-5-2-3-7-16(14)17/h2-12,18H,1H3

Standard InChI Key:  FQSVUFOEUWDJPO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  1  0  0  0  0  0999 V2000
    2.2245    1.5929    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390    1.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101    2.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370    2.3074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620    2.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    3.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    0.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995    3.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870    0.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    0.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    3.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120    2.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1119    3.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871   -0.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -0.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    4.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6994    4.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -1.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  4  1  0
  1  7  1  0
  4  5  1  0
  5  6  1  0
  5  9  2  0
  6  8  1  0
  6 12  2  0
  7 10  2  0
  7 11  1  0
  8 13  1  0
  8 14  2  0
  9 15  1  0
 10 17  1  0
 11 18  2  0
 12 19  1  0
 13 15  2  0
 14 20  1  0
 16 17  2  0
 16 18  1  0
 16 21  1  0
 19 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3392631

   N-Tosyl-1-naphthylamine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 297.38

Molecular Weight (Monoisotopic): 297.0823

AlogP: 3.95

#Rotatable Bonds: 3

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.71

CX Basic pKa: ┄

CX LogP: 3.96

CX LogD: 3.82

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: -1.46

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays