N,N'-(heptane-1,7-diyl)dipropane-2-sulfonamide

ID: ALA1276246

PubChem CID: 9902629

Max Phase: Preclinical

Molecular Formula: C13H30N2O4S2

Molecular Weight: 342.53

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C13H30N2O4S2/c1-12(2)20(16,17)14-10-8-6-5-7-9-11-15-21(18,19)13(3)4/h12-15H,5-11H2,1-4H3

Standard InChI Key:  LIMYKOPCOXOSMN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.0181  -15.1506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336  -14.7399    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3187  -14.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443  -15.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5330  -14.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336  -13.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932  -14.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026  -14.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707  -15.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9862  -14.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016  -15.1506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4172  -14.7399    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8278  -15.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0022  -14.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1326  -14.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6533  -15.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4172  -16.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552  -14.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603  -15.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717  -14.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871  -15.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  2  5  2  0
  3  6  1  0
  3  7  1  0
  1  8  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 12 15  2  0
 13 16  1  0
 13 17  1  0
  9 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21  8  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1276246

   N,N''-(heptane-1,7-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: 342.53

Molecular Weight (Monoisotopic): 342.1647

AlogP: 1.59

#Rotatable Bonds: 12

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: 1.27

CX LogD: 1.27

Aromatic Rings: ┄

Heavy Atoms: 21

QED Weighted: 0.53

Np Likeness Score: -0.59

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