SID7972650

ID: ALA1604404

PubChem CID: 2171776

Max Phase: Preclinical

Molecular Formula: C14H22N2O2S

Molecular Weight: 282.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCS(=O)(=O)N1CCN(c2cccc(C)c2C)CC1

Standard InChI:  InChI=1S/C14H22N2O2S/c1-4-19(17,18)16-10-8-15(9-11-16)14-7-5-6-12(2)13(14)3/h5-7H,4,8-11H2,1-3H3

Standard InChI Key:  QCDPOZNBEGJYFS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -0.4818    2.4660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432    2.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068    2.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818    1.6410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818   -0.0090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818   -0.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327   -1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963    1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    0.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963    0.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327   -2.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963   -1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818    3.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818   -2.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963   -2.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471   -0.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471   -2.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963    3.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  4  1  0
  1 14  1  0
  4  8  1  0
  4  9  1  0
  5  6  1  0
  5 10  1  0
  5 11  1  0
  6  7  1  0
  6 13  2  0
  7 12  2  0
  7 17  1  0
  8 10  1  0
  9 11  1  0
 12 15  1  0
 12 18  1  0
 13 16  1  0
 14 19  1  0
 15 16  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604404

   1-(2,3-Dimethylphenyl)-4-ethylsulfonylpiperazine

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: 282.41

Molecular Weight (Monoisotopic): 282.1402

AlogP: 1.78

#Rotatable Bonds: 3

Polar Surface Area: 40.62

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.84

CX LogP: 2.19

CX LogD: 2.19

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.85

Np Likeness Score: -1.98

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays