N-(2-(4-tert-butylphenyl)propyl)methanesulfonamide

ID: ALA1276217

PubChem CID: 9795404

Max Phase: Preclinical

Molecular Formula: C14H23NO2S

Molecular Weight: 269.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(CNS(C)(=O)=O)c1ccc(C(C)(C)C)cc1

Standard InChI:  InChI=1S/C14H23NO2S/c1-11(10-15-18(5,16)17)12-6-8-13(9-7-12)14(2,3)4/h6-9,11,15H,10H2,1-5H3

Standard InChI Key:  IMGWNMAKEWLAFL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.4349   -4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338   -5.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486   -5.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650   -5.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622   -4.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468   -4.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5751   -4.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2911   -4.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0040   -4.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7200   -4.4615    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4329   -4.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3075   -5.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3034   -5.0448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720   -3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7190   -5.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048   -5.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183   -6.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 10 13  2  0
  7 14  1  0
  1  2  2  0
  2 15  1  0
  2  3  1  0
 15 16  1  0
  3  4  2  0
 15 17  1  0
  4  5  1  0
 15 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1276217

   N-(2-(4-tert-butylphenyl)propyl)methanesulfonamide

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: 269.41

Molecular Weight (Monoisotopic): 269.1449

AlogP: 2.64

#Rotatable Bonds: 4

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.27

CX Basic pKa: ┄

CX LogP: 2.61

CX LogD: 2.61

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.91

Np Likeness Score: -1.19

References

1. Grove SJ, Jamieson C, Maclean JK, Morrow JA, Rankovic Z..  (2010)  Positive allosteric modulators of the α-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid (AMPA) receptor.,  53  (20): [PMID:20839777] [10.1021/jm1000419]

Source

Source(1):

• Scientific Literature