N-(4-sulfamoylphenylcarbamothioyl)dodecanamide

ID: ALA2298029

PubChem CID: 4332085

Max Phase: Preclinical

Molecular Formula: C19H31N3O3S2

Molecular Weight: 413.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCC(=O)NC(=S)Nc1ccc(S(N)(=O)=O)cc1

Standard InChI:  InChI=1S/C19H31N3O3S2/c1-2-3-4-5-6-7-8-9-10-11-18(23)22-19(26)21-16-12-14-17(15-13-16)27(20,24)25/h12-15H,2-11H2,1H3,(H2,20,24,25)(H2,21,22,23,26)

Standard InChI Key:  KMRDXSMLSSULCJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 27  0  0  0  0  0  0  0  0999 V2000
   33.8028  -18.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5090  -18.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2182  -18.4232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.5059  -17.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.9244  -18.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6336  -18.4179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9213  -17.1948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   37.3398  -18.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0450  -18.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7507  -18.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7481  -17.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0339  -16.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3311  -17.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4537  -16.7735    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   40.1635  -17.1785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.0395  -16.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.8566  -16.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0936  -18.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3874  -18.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6782  -18.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9720  -18.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9751  -19.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6843  -19.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3905  -19.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0997  -19.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8059  -19.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5151  -19.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 11 14  1  0
 14 15  1  0
 14 16  2  0
 14 17  2  0
  1 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2298029

   N-[(4-sulfamoylphenyl)carbamothioyl]dodecanamide

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: 413.61

Molecular Weight (Monoisotopic): 413.1807

AlogP: 4.07

#Rotatable Bonds: 12

Polar Surface Area: 101.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.23

CX Basic pKa: ┄

CX LogP: 5.06

CX LogD: 5.06

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.35

Np Likeness Score: -1.43

References

1. Saeed A, Zaib S, Pervez A, Mumtaz A, Shahid M, Iqbal J.  (2013)  Synthesis, molecular docking studies, and in vitro screening of sulfanilamide-thiourea hybrids as antimicrobial and urease inhibitors,  22  (8): [10.1007/s00044-012-0376-4]

Source

Source(1):

• Scientific Literature