N-(4-(4-Fluorophenyl)-4-oxobutyl)-4-methoxybenzenesulfonamide

ID: ALA4445477

PubChem CID: 139548234

Max Phase: Preclinical

Molecular Formula: C17H18FNO4S

Molecular Weight: 351.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)NCCCC(=O)c2ccc(F)cc2)cc1

Standard InChI:  InChI=1S/C17H18FNO4S/c1-23-15-8-10-16(11-9-15)24(21,22)19-12-2-3-17(20)13-4-6-14(18)7-5-13/h4-11,19H,2-3,12H2,1H3

Standard InChI Key:  DAWMCICHXQRKKX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
   31.7343   -2.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3257   -3.2935    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.1468   -3.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3310   -4.1168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0444   -4.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7547   -4.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4680   -4.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1783   -4.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8917   -4.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1752   -3.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8919   -5.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6003   -5.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3116   -5.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3059   -4.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5928   -4.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6146   -2.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6124   -2.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9063   -1.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1978   -2.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2041   -2.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9150   -3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4836   -1.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4789   -0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0255   -5.7371    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  4  2  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 22 23  1  0
 13 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4445477

   ---

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: 351.40

Molecular Weight (Monoisotopic): 351.0941

AlogP: 2.78

#Rotatable Bonds: 8

Polar Surface Area: 72.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.45

CX Basic pKa: ┄

CX LogP: 2.55

CX LogD: 2.55

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.59

Np Likeness Score: -1.39

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