N-methyl-N-(4-(pyrrolidine-1-carbonyl)phenyl)ethanesulfonamide

ID: ALA4532317

PubChem CID: 6462759

Max Phase: Preclinical

Molecular Formula: C14H20N2O3S

Molecular Weight: 296.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCS(=O)(=O)N(C)c1ccc(C(=O)N2CCCC2)cc1

Standard InChI:  InChI=1S/C14H20N2O3S/c1-3-20(18,19)15(2)13-8-6-12(7-9-13)14(17)16-10-4-5-11-16/h6-9H,3-5,10-11H2,1-2H3

Standard InChI Key:  OKTWLIQYCHYGIT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   18.5106   -4.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9233   -3.7269    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1058   -3.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3417   -2.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3405   -3.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0486   -4.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7583   -3.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7554   -2.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0468   -2.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4616   -2.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1708   -2.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4585   -1.6776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1182   -1.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8627   -0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0455   -0.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7960   -1.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6325   -4.1372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6319   -4.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9258   -2.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2184   -2.5017    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
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
  5 17  1  0
 17  2  1  0
 17 18  1  0
  2 19  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4532317

   N-methyl-N-[4-(pyrrolidin-1-ylcarbonyl)phenyl]ethanesulfonamide

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: 296.39

Molecular Weight (Monoisotopic): 296.1195

AlogP: 1.71

#Rotatable Bonds: 4

Polar Surface Area: 57.69

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.78

CX LogD: 0.78

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.85

Np Likeness Score: -1.76

References

1. Rice AJ, Lei H, Santarsiero BD, Lee H, Johnson ME..  (2016)  Ca-asp bound X-ray structure and inhibition of Bacillus anthracis dihydroorotase (DHOase).,  24  (19): [PMID:27499369] [10.1016/j.bmc.2016.07.055]

Source

Source(1):

• Scientific Literature