4-(2,6-dimethylpiperidin-1-ylsulfonyl)aniline

ID: ALA4589853

Cas Number: 345991-04-0

PubChem CID: 2920428

Max Phase: Preclinical

Molecular Formula: C13H20N2O2S

Molecular Weight: 268.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1CCCC(C)N1S(=O)(=O)c1ccc(N)cc1

Standard InChI:  InChI=1S/C13H20N2O2S/c1-10-4-3-5-11(2)15(10)18(16,17)13-8-6-12(14)7-9-13/h6-11H,3-5,14H2,1-2H3

Standard InChI Key:  LOGKPRHLSMFTHZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.3010  -12.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929  -12.0740    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802  -12.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6120  -10.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6108  -11.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3254  -12.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0415  -11.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0386  -10.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3236  -10.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7513  -10.4184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825  -11.6629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1872  -10.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4773  -10.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605  -10.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578  -11.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721  -12.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4717  -12.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9031  -10.4294    0.0000 C   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
  8 10  1  0
  5  2  1  0
  2 11  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 12 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4589853

   4-[(2,6-Dimethylpiperidin-1-yl)sulfonyl]aniline

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: 268.38

Molecular Weight (Monoisotopic): 268.1245

AlogP: 2.22

#Rotatable Bonds: 2

Polar Surface Area: 63.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.43

CX LogP: 1.88

CX LogD: 1.88

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.84

Np Likeness Score: -0.90

References

1. Lee H, Ren J, Pesavento RP, Ojeda I, Rice AJ, Lv H, Kwon Y, Johnson ME..  (2019)  Identification and design of novel small molecule inhibitors against MERS-CoV papain-like protease via high-throughput screening and molecular modeling.,  27  (10): [PMID:30940566] [10.1016/j.bmc.2019.03.050]

Source

Source(1):

• Scientific Literature