N-octylbenzenesulfonamide

ID: ALA4445527

Cas Number: 16358-32-0

PubChem CID: 85380

Max Phase: Preclinical

Molecular Formula: C14H23NO2S

Molecular Weight: 269.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCNS(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C14H23NO2S/c1-2-3-4-5-6-10-13-15-18(16,17)14-11-8-7-9-12-14/h7-9,11-12,15H,2-6,10,13H2,1H3

Standard InChI Key:  ONGMSIYISVEKDB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
   20.8580   -5.9874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2746   -6.7040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.6869   -5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1357   -7.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1346   -7.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8494   -8.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658   -7.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5630   -7.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8476   -6.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9919   -7.1158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7053   -6.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4208   -7.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1342   -6.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8497   -7.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5631   -6.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2786   -7.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9920   -6.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7075   -7.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  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
  8  2  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4445527

   N-octylbenzenesulfonamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 269.41

Molecular Weight (Monoisotopic): 269.1449

AlogP: 3.33

#Rotatable Bonds: 9

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: 10.19

CX Basic pKa: ┄

CX LogP: 3.91

CX LogD: 3.90

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.70

Np Likeness Score: -1.07

References

1.  (2018)  Inhibitors of mtor-deptor interactions and methods of use thereof, 

Source

Source(1):

• Patent Bioactivity Data