N,N'-(nonane-1,9-diyl)dipropane-2-sulfonamide

ID: ALA1277095

PubChem CID: 10270530

Max Phase: Preclinical

Molecular Formula: C15H34N2O4S2

Molecular Weight: 370.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)S(=O)(=O)NCCCCCCCCCNS(=O)(=O)C(C)C

Standard InChI:  InChI=1S/C15H34N2O4S2/c1-14(2)22(18,19)16-12-10-8-6-5-7-9-11-13-17-23(20,21)15(3)4/h14-17H,5-13H2,1-4H3

Standard InChI Key:  WZWBJASDNWALKV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 22  0  0  0  0  0  0  0  0999 V2000
   25.3950  -13.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8095  -14.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6345  -14.7090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0449  -15.4239    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.7599  -15.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3299  -15.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0449  -16.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7599  -14.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4749  -15.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5700  -13.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1595  -13.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3345  -13.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9200  -12.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0950  -12.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6846  -13.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8596  -13.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4451  -13.9939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6201  -13.9939    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.6201  -13.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6201  -14.8189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9032  -14.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9050  -12.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3350  -12.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  4  7  2  0
  5  8  1  0
  5  9  1  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  2  0
 19 22  1  0
 19 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1277095

   N,N''-(nonane-1,9-diyl)dipropane-2-sulfonamide

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: 370.58

Molecular Weight (Monoisotopic): 370.1960

AlogP: 2.37

#Rotatable Bonds: 14

Polar Surface Area: 92.34

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.78

CX Basic pKa: ┄

CX LogP: 2.16

CX LogD: 2.16

Aromatic Rings: ┄

Heavy Atoms: 23

QED Weighted: 0.46

Np Likeness Score: -0.53

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