4-Methoxy-N-(4-oxopentyl)-N-phenylbenzenesulfonamide

ID: ALA4569699

PubChem CID: 139532546

Max Phase: Preclinical

Molecular Formula: C18H21NO4S

Molecular Weight: 347.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N(CCCC(C)=O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C18H21NO4S/c1-15(20)7-6-14-19(16-8-4-3-5-9-16)24(21,22)18-12-10-17(23-2)11-13-18/h3-5,8-13H,6-7,14H2,1-2H3

Standard InChI Key:  ISYRJZLXTPGGDU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
   19.6786  -10.9248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2700  -11.6388    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.0912  -11.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1472  -12.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1461  -13.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8582  -14.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5679  -13.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5651  -12.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8565  -12.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2754  -12.4621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9887  -12.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6990  -12.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4124  -12.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1227  -12.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8361  -12.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1196  -11.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5589  -11.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5568  -10.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8465  -10.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1422  -10.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1485  -11.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8593  -11.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4280  -10.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4233   -9.1924    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 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 10  2  1  0
  2 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4569699

   ---

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: 347.44

Molecular Weight (Monoisotopic): 347.1191

AlogP: 3.26

#Rotatable Bonds: 8

Polar Surface Area: 63.68

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.86

CX LogD: 2.86

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.74

Np Likeness Score: -1.13

References

1. Chen WC, Simanjuntak Y, Chu LW, Ping YH, Lee YL, Lin YL, Li WS..  (2020)  Benzenesulfonamide Derivatives as Calcium/Calmodulin-Dependent Protein Kinase Inhibitors and Antiviral Agents against Dengue and Zika Virus Infections.,  63  (3): [PMID:31972088] [10.1021/acs.jmedchem.9b01779]

Source

Source(1):

• Scientific Literature