N-(2,6-dinitro-4-(trifluoromethyl)phenyl)-4-methyl-3-nitrobenzenesulfonamide

ID: ALA2289630

PubChem CID: 76334763

Max Phase: Preclinical

Molecular Formula: C14H9F3N4O8S

Molecular Weight: 450.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C14H9F3N4O8S/c1-7-2-3-9(6-10(7)19(22)23)30(28,29)18-13-11(20(24)25)4-8(14(15,16)17)5-12(13)21(26)27/h2-6,18H,1H3

Standard InChI Key:  WUIYRQWPWPHKRN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   29.0386   -6.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.8356   -8.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2538   -7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0709   -7.6130    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   32.2857   -8.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.7317   -8.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6429   -6.1534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8259   -6.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0650   -5.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7997   -7.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1303   -9.0907    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.1503   -7.6754    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.5478   -8.3741    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.2553   -9.7575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6505  -10.4728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4383   -9.7421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0
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 12 20  1  0
 21 22  2  0
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  2 21  1  0
  3 24  1  0
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 20 27  1  0
 28 29  2  0
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M  CHG  6  17   1  19  -1  21   1  23  -1  28   1  30  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2289630

   N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 450.31

Molecular Weight (Monoisotopic): 450.0093

AlogP: 3.54

#Rotatable Bonds: 6

Polar Surface Area: 175.59

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.23

CX Basic pKa: ┄

CX LogP: 3.67

CX LogD: 2.75

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: -1.59

References

1. SHIMOTORI H, YANAGIDA H, ENOMOTO Y, IGARASHI K, YOSHINARI M, UMEMOTO M.  (1996)  Evaluation of Benzenesulfonanilide Derivatives for the Control of Crucifers Clubroot,  21  (1): [10.1584/jpestics.21.31]

Source

Source(1):

• Scientific Literature