4-(4-Chlorobenzylidene)-1-((3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine

ID: ALA3980270

PubChem CID: 86580706

Max Phase: Preclinical

Molecular Formula: C17H20ClN3O2S

Molecular Weight: 365.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(=Cc2ccc(Cl)cc2)CC1

Standard InChI:  InChI=1S/C17H20ClN3O2S/c1-12-17(13(2)20-19-12)24(22,23)21-9-7-15(8-10-21)11-14-3-5-16(18)6-4-14/h3-6,11H,7-10H2,1-2H3,(H,19,20)

Standard InChI Key:  SCQRZPLUOKTVJS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   34.2025  -19.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5854  -18.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4061  -18.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7889  -18.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3560  -17.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5353  -17.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1524  -18.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3858  -19.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9991  -20.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1833  -20.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7494  -19.7803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9297  -19.8058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.4958  -19.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8025  -18.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5954  -18.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1752  -17.8292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.4833  -18.2631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6808  -19.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3542  -20.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1467  -20.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1323  -19.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9490  -19.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1552  -19.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7400  -16.8022    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  2  0
  2  7  1  0
  1  8  2  0
  8  9  1  0
  9 10  1  0
 11 10  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 16 14  1  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 12 19  2  0
 12 20  2  0
 11 21  1  0
 21 22  1  0
 22  8  1  0
 18 23  1  0
  5 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3980270

   4-[(4-chlorophenyl)methylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine

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: 365.89

Molecular Weight (Monoisotopic): 365.0965

AlogP: 3.55

#Rotatable Bonds: 3

Polar Surface Area: 66.06

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.98

CX Basic pKa: 2.62

CX LogP: 2.66

CX LogD: 2.66

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.90

Np Likeness Score: -1.71

References

1.  (2014)  1-sulfonyl piperidine derivatives as modulators of prokineticin receptors, 

Source

Source(1):

• Patent Bioactivity Data