4-cyano-N-((2,5-dimethylthiophen-3-yl)methyl)benzenesulfonamide

ID: ALA4557613

PubChem CID: 141518723

Max Phase: Preclinical

Molecular Formula: C14H14N2O2S2

Molecular Weight: 306.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(CNS(=O)(=O)c2ccc(C#N)cc2)c(C)s1

Standard InChI:  InChI=1S/C14H14N2O2S2/c1-10-7-13(11(2)19-10)9-16-20(17,18)14-5-3-12(8-15)4-6-14/h3-7,16H,9H2,1-2H3

Standard InChI Key:  AINCSWVIODRFIZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   24.8748   -7.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2875   -8.0068    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.6959   -7.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9960   -8.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9949   -9.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7029   -9.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4126   -9.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4097   -8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7011   -8.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5806   -8.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8725   -8.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1653   -8.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3960   -8.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027   -8.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3699   -9.4733    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.1519   -9.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8043   -9.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0857   -8.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1209   -9.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8293  -10.0494    0.0000 N   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
 19 20  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA4557613

   ---

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: 306.41

Molecular Weight (Monoisotopic): 306.0497

AlogP: 2.72

#Rotatable Bonds: 4

Polar Surface Area: 69.96

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.98

CX Basic pKa: ┄

CX LogP: 3.46

CX LogD: 3.45

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.94

Np Likeness Score: -2.17

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