4-chloro-N-((2,5-dimethylfuran-3-yl)methyl)benzenesulfonamide

ID: ALA4557215

PubChem CID: 90536178

Max Phase: Preclinical

Molecular Formula: C13H14ClNO3S

Molecular Weight: 299.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(CNS(=O)(=O)c2ccc(Cl)cc2)c(C)o1

Standard InChI:  InChI=1S/C13H14ClNO3S/c1-9-7-11(10(2)18-9)8-15-19(16,17)13-5-3-12(14)4-6-13/h3-7,15H,8H2,1-2H3

Standard InChI Key:  JDVFHOGRTDGKIW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   31.4742   -1.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8870   -2.4722    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.2954   -1.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5954   -2.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5943   -3.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3023   -4.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0120   -3.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0092   -2.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3005   -2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1800   -2.8811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4720   -2.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7648   -2.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9851   -2.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5194   -3.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0142   -3.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7856   -3.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4579   -4.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7024   -3.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7203   -4.1073    0.0000 Cl  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
  4  2  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
 16 17  1  0
 14 18  1  0
  7 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4557215

   4-chloro-N-((2,5-dimethylfuran-3-yl)methyl)benzenesulfonamide

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: 299.78

Molecular Weight (Monoisotopic): 299.0383

AlogP: 3.03

#Rotatable Bonds: 4

Polar Surface Area: 59.31

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.62

CX Basic pKa: ┄

CX LogP: 2.67

CX LogD: 2.67

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.94

Np Likeness Score: -1.69

References

1. Yu Y, Tazeem, Xu Z, Du L, Jin M, Dong C, Zhou HB, Wu S..  (2019)  Design and synthesis of heteroaromatic-based benzenesulfonamide derivatives as potent inhibitors of H5N1 influenza A virus.,  10  (1): [PMID:31559005] [10.1039/C8MD00474A]

Source

Source(1):

• Scientific Literature