N-(4-(4-Fluorophenyl)-4-oxobutyl)-4-methoxy-N-methylbenzenesulfonamide

ID: ALA4537665

PubChem CID: 139532542

Max Phase: Preclinical

Molecular Formula: C18H20FNO4S

Molecular Weight: 365.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N(C)CCCC(=O)c2ccc(F)cc2)cc1

Standard InChI:  InChI=1S/C18H20FNO4S/c1-20(25(22,23)17-11-9-16(24-2)10-12-17)13-3-4-18(21)14-5-7-15(19)8-6-14/h5-12H,3-4,13H2,1-2H3

Standard InChI Key:  NVBCIXIWYXQJEH-UHFFFAOYSA-N

Molfile:  

 
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    5.5635  -11.2219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3846  -11.2173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586  -12.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5688  -12.0452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2822  -12.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4120  -12.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1254  -12.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4090  -11.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1256  -13.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8503   -9.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -9.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315  -10.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1487  -11.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173   -9.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126   -8.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2587  -13.6664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4537665

   ---

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: 365.43

Molecular Weight (Monoisotopic): 365.1097

AlogP: 3.12

#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: 2.77

CX LogD: 2.77

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.67

Np Likeness Score: -1.52

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